5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(dimethylamino)-3-pyridinyl]-1-[[methyl-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]amino]methyl]indazole-3-carboxamide

C50H50F2N14O2 — CID 149044100

IUPAC5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(dimethylamino)-3-pyridinyl]-1-[[methyl-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]amino]methyl]indazole-3-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2nn(CN(C)c3ccc(NC(=O)c4n[nH]c5ccc(-c6cncc(N7CCCC7)c6)cc45)cn3)c3ccc(-c4cncc(CN5CCC(F)(F)CC5)c4)cc23)cn1
InChIInChI=1S/C50H50F2N14O2/c1-62(2)44-12-8-37(27-55-44)58-49(68)47-41-23-34(35-20-32(24-53-25-35)30-64-18-14-50(51,52)15-19-64)7-11-43(41)66(61-47)31-63(3)45-13-9-38(28-56-45)57-48(67)46-40-22-33(6-10-42(40)59-60-46)36-21-39(29-54-26-36)65-16-4-5-17-65/h6-13,20-29H,4-5,14-19,30-31H2,1-3H3,(H,57,67)(H,58,68)(H,59,60)
InChIKeyQIEICSKXEGOGSO-UHFFFAOYSA-N
MW917.04 g/mol
LogP8.32
Rot. Bonds13

About 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(dimethylamino)-3-pyridinyl]-1-[[methyl-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]amino]methyl]indazole-3-carboxamide

5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(dimethylamino)-3-pyridinyl]-1-[[methyl-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]amino]methyl]indazole-3-carboxamide (PubChem CID 149044100) has the molecular formula C50H50F2N14O2 and a molecular weight of 917.04 g/mol. Its IUPAC name is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(dimethylamino)-3-pyridinyl]-1-[[methyl-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]amino]methyl]indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(dimethylamino)-3-pyridinyl]-1-[[methyl-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]amino]methyl]indazole-3-carboxamide
PubChem CID149044100
Molecular FormulaC50H50F2N14O2
Molecular Weight917.04 g/mol
Exact Mass916.42
IUPAC Name5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(dimethylamino)-3-pyridinyl]-1-[[methyl-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]amino]methyl]indazole-3-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2nn(CN(C)c3ccc(NC(=O)c4n[nH]c5ccc(-c6cncc(N7CCCC7)c6)cc45)cn3)c3ccc(-c4cncc(CN5CCC(F)(F)CC5)c4)cc23)cn1
InChIInChI=1S/C50H50F2N14O2/c1-62(2)44-12-8-37(27-55-44)58-49(68)47-41-23-34(35-20-32(24-53-25-35)30-64-18-14-50(51,52)15-19-64)7-11-43(41)66(61-47)31-63(3)45-13-9-38(28-56-45)57-48(67)46-40-22-33(6-10-42(40)59-60-46)36-21-39(29-54-26-36)65-16-4-5-17-65/h6-13,20-29H,4-5,14-19,30-31H2,1-3H3,(H,57,67)(H,58,68)(H,59,60)
InChIKeyQIEICSKXEGOGSO-UHFFFAOYSA-N
XLogP8.32
TPSA169.22 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.04
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(dimethylamino)-3-pyridinyl]-1-[[methyl-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]amino]methyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(dimethylamino)-3-pyridinyl]-1-[[methyl-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]amino]methyl]indazole-3-carboxamide?
The IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(dimethylamino)-3-pyridinyl]-1-[[methyl-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]amino]methyl]indazole-3-carboxamide (CID 149044100) is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(dimethylamino)-3-pyridinyl]-1-[[methyl-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]amino]methyl]indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(dimethylamino)-3-pyridinyl]-1-[[methyl-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]amino]methyl]indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(dimethylamino)-3-pyridinyl]-1-[[methyl-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]amino]methyl]indazole-3-carboxamide is CN(C)c1ccc(NC(=O)c2nn(CN(C)c3ccc(NC(=O)c4n[nH]c5ccc(-c6cncc(N7CCCC7)c6)cc45)cn3)c3ccc(-c4cncc(CN5CCC(F)(F)CC5)c4)cc23)cn1.
What is the InChIKey of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(dimethylamino)-3-pyridinyl]-1-[[methyl-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]amino]methyl]indazole-3-carboxamide?
The InChIKey is QIEICSKXEGOGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50F2N14O2/c1-62(2)44-12-8-37(27-55-44)58-49(68)47-41-23-34(35-20-32(24-53-25-35)30-64-18-14-50(51,52)15-19-64)7-11-43(41)66(61-47)31-63(3)45-13-9-38(28-56-45)57-48(67)46-40-22-33(6-10-42(40)59-60-46)36-21-39(29-54-26-36)65-16-4-5-17-65/h6-13,20-29H,4-5,14-19,30-31H2,1-3H3,(H,57,67)(H,58,68)(H,59,60).
What are the key properties of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(dimethylamino)-3-pyridinyl]-1-[[methyl-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]amino]methyl]indazole-3-carboxamide?
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(dimethylamino)-3-pyridinyl]-1-[[methyl-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]amino]methyl]indazole-3-carboxamide has a molecular weight of 917.04 g/mol, XLogP of 8.32, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(dimethylamino)-3-pyridinyl]-1-[[methyl-[5-[[5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carbonyl]amino]-2-pyridinyl]amino]methyl]indazole-3-carboxamide is sourced from PubChem (CID 149044100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).