4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-[1-[[4-[2-[[5-(2,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-2H-pyrazolo[4,3-b]pyridin-3-yl]benzamide

C90H95F4N19O7S2 — CID 123697303

IUPAC4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-[1-[[4-[2-[[5-(2,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-2H-pyrazolo[4,3-b]pyridin-3-yl]benzamide
SMILESCN1CCC(c2ccc(C(=O)Nc3[nH]nc4ccc(Sc5cc(F)ccc5F)nc34)c(NC3CCOC(CN4CCC(c5ccc(C(=O)Nc6[nH]nc7ccc(Sc8cc(F)cc(F)c8)nc67)c(NC6CCOC(CN7CCC(c8ccc(C(=O)Nc9[nH]nc%10ccc(OCc%11cccnc%11)nc9%10)c(NC9CCOCC9)c8)CC7)C6)c5)CC4)C3)c2)CC1
InChIInChI=1S/C90H95F4N19O7S2/c1-111-29-18-53(19-30-111)56-4-9-69(90(116)104-87-84-74(107-110-87)14-17-81(101-84)122-78-45-59(91)7-11-71(78)94)76(40-56)97-63-26-37-118-65(46-63)50-113-33-22-55(23-34-113)58-6-10-70(89(115)103-86-83-73(106-109-86)13-16-80(100-83)121-67-43-60(92)42-61(93)44-67)77(41-58)98-64-27-38-119-66(47-64)49-112-31-20-54(21-32-112)57-5-8-68(75(39-57)96-62-24-35-117-36-25-62)88(114)102-85-82-72(105-108-85)12-15-79(99-82)120-51-52-3-2-28-95-48-52/h2-17,28,39-45,48,53-55,62-66,96-98H,18-27,29-38,46-47,49-51H2,1H3,(H2,102,105,108,114)(H2,103,106,109,115)(H2,104,107,110,116)
InChIKeyIBCHXRBHKOICLC-UHFFFAOYSA-N
MW1695.00 g/mol
LogP16.17
Rot. Bonds26

About 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-[1-[[4-[2-[[5-(2,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-2H-pyrazolo[4,3-b]pyridin-3-yl]benzamide

4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-[1-[[4-[2-[[5-(2,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-2H-pyrazolo[4,3-b]pyridin-3-yl]benzamide (PubChem CID 123697303) has the molecular formula C90H95F4N19O7S2 and a molecular weight of 1695.00 g/mol. Its IUPAC name is 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-[1-[[4-[2-[[5-(2,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-2H-pyrazolo[4,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound Name4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-[1-[[4-[2-[[5-(2,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-2H-pyrazolo[4,3-b]pyridin-3-yl]benzamide
PubChem CID123697303
Molecular FormulaC90H95F4N19O7S2
Molecular Weight1695.00 g/mol
Exact Mass1693.70
IUPAC Name4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-[1-[[4-[2-[[5-(2,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-2H-pyrazolo[4,3-b]pyridin-3-yl]benzamide
SMILESCN1CCC(c2ccc(C(=O)Nc3[nH]nc4ccc(Sc5cc(F)ccc5F)nc34)c(NC3CCOC(CN4CCC(c5ccc(C(=O)Nc6[nH]nc7ccc(Sc8cc(F)cc(F)c8)nc67)c(NC6CCOC(CN7CCC(c8ccc(C(=O)Nc9[nH]nc%10ccc(OCc%11cccnc%11)nc9%10)c(NC9CCOCC9)c8)CC7)C6)c5)CC4)C3)c2)CC1
InChIInChI=1S/C90H95F4N19O7S2/c1-111-29-18-53(19-30-111)56-4-9-69(90(116)104-87-84-74(107-110-87)14-17-81(101-84)122-78-45-59(91)7-11-71(78)94)76(40-56)97-63-26-37-118-65(46-63)50-113-33-22-55(23-34-113)58-6-10-70(89(115)103-86-83-73(106-109-86)13-16-80(100-83)121-67-43-60(92)42-61(93)44-67)77(41-58)98-64-27-38-119-66(47-64)49-112-31-20-54(21-32-112)57-5-8-68(75(39-57)96-62-24-35-117-36-25-62)88(114)102-85-82-72(105-108-85)12-15-79(99-82)120-51-52-3-2-28-95-48-52/h2-17,28,39-45,48,53-55,62-66,96-98H,18-27,29-38,46-47,49-51H2,1H3,(H2,102,105,108,114)(H2,103,106,109,115)(H2,104,107,110,116)
InChIKeyIBCHXRBHKOICLC-UHFFFAOYSA-N
XLogP16.17
TPSA307.63 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001695.00
LogP ≤ 516.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Analyze 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-[1-[[4-[2-[[5-(2,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-2H-pyrazolo[4,3-b]pyridin-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[amino-[3-amino-6-[(3,5-difluorophenyl)methyl]pyrazin-2-yl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide
CID 129077406
N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 89465830
N-[5-[2-(3,5-difluorophenyl)ethynyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(1-methylpiperidin-4-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 89465819
4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244209
N-[5-[(3,5-difluorophenyl)methyl]-6-(3-hydroxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 121418191
N-[5-[1-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 156869938
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-(oxan-4-ylamino)benzamide
CID 68672191
N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide
CID 66736062
N-[1-[(2-chloro-5-fluorophenyl)methoxy]indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 66997226
2-[[4-[4-fluoro-3-[(1-methylindazol-6-yl)methoxy]phenyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 163230755
3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyridine
CID 16674606
N-[5-[(3,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 89465714

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-[1-[[4-[2-[[5-(2,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-2H-pyrazolo[4,3-b]pyridin-3-yl]benzamide?
The IUPAC name of 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-[1-[[4-[2-[[5-(2,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-2H-pyrazolo[4,3-b]pyridin-3-yl]benzamide (CID 123697303) is 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-[1-[[4-[2-[[5-(2,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-2H-pyrazolo[4,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-[1-[[4-[2-[[5-(2,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-2H-pyrazolo[4,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-[1-[[4-[2-[[5-(2,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-2H-pyrazolo[4,3-b]pyridin-3-yl]benzamide is CN1CCC(c2ccc(C(=O)Nc3[nH]nc4ccc(Sc5cc(F)ccc5F)nc34)c(NC3CCOC(CN4CCC(c5ccc(C(=O)Nc6[nH]nc7ccc(Sc8cc(F)cc(F)c8)nc67)c(NC6CCOC(CN7CCC(c8ccc(C(=O)Nc9[nH]nc%10ccc(OCc%11cccnc%11)nc9%10)c(NC9CCOCC9)c8)CC7)C6)c5)CC4)C3)c2)CC1.
What is the InChIKey of 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-[1-[[4-[2-[[5-(2,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-2H-pyrazolo[4,3-b]pyridin-3-yl]benzamide?
The InChIKey is IBCHXRBHKOICLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H95F4N19O7S2/c1-111-29-18-53(19-30-111)56-4-9-69(90(116)104-87-84-74(107-110-87)14-17-81(101-84)122-78-45-59(91)7-11-71(78)94)76(40-56)97-63-26-37-118-65(46-63)50-113-33-22-55(23-34-113)58-6-10-70(89(115)103-86-83-73(106-109-86)13-16-80(100-83)121-67-43-60(92)42-61(93)44-67)77(41-58)98-64-27-38-119-66(47-64)49-112-31-20-54(21-32-112)57-5-8-68(75(39-57)96-62-24-35-117-36-25-62)88(114)102-85-82-72(105-108-85)12-15-79(99-82)120-51-52-3-2-28-95-48-52/h2-17,28,39-45,48,53-55,62-66,96-98H,18-27,29-38,46-47,49-51H2,1H3,(H2,102,105,108,114)(H2,103,106,109,115)(H2,104,107,110,116).
What are the key properties of 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-[1-[[4-[2-[[5-(2,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-2H-pyrazolo[4,3-b]pyridin-3-yl]benzamide?
4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-[1-[[4-[2-[[5-(2,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-2H-pyrazolo[4,3-b]pyridin-3-yl]benzamide has a molecular weight of 1695.00 g/mol, XLogP of 16.17, 26 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-[2-[[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-[1-[[4-[2-[[5-(2,5-difluorophenyl)sulfanyl-2H-pyrazolo[4,3-b]pyridin-3-yl]carbamoyl]-5-(1-methylpiperidin-4-yl)anilino]oxan-2-yl]methyl]piperidin-4-yl]anilino]oxan-2-yl]methyl]piperidin-4-yl]-2-(oxan-4-ylamino)-N-[5-(pyridin-3-ylmethoxy)-2H-pyrazolo[4,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 123697303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).