acetylene;ethane;5-fluoro-6-[(2E,4E)-5-(1-phenylethenylamino)hepta-2,4,6-trien-3-yl]-4-[(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]pyridin-3-amine;4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine

C63H58F2N16 — CID 145033614

IUPACacetylene;ethane;5-fluoro-6-[(2E,4E)-5-(1-phenylethenylamino)hepta-2,4,6-trien-3-yl]-4-[(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]pyridin-3-amine;4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
SMILESC#C.C=C/C(=C\C(=C/C)c1ncc(N)c(Cc2nc3c(-c4cccnc4)nccc3[nH]2)c1F)NC(=C)c1ccccc1.CC.Fc1c(-c2cncc(CN3CCCC3)c2)ncc2[nH]nc(-c3nc4c(-c5cccnc5)nccc4[nH]3)c12
InChIInChI=1S/C32H28FN7.C27H22FN9.C2H6.C2H2/c1-4-21(16-24(5-2)38-20(3)22-10-7-6-8-11-22)30-29(33)25(26(34)19-37-30)17-28-39-27-13-15-36-31(32(27)40-28)23-12-9-14-35-18-23;28-22-21-20(14-32-23(22)18-10-16(11-30-13-18)15-37-8-1-2-9-37)35-36-26(21)27-33-19-5-7-31-24(25(19)34-27)17-4-3-6-29-12-17;2*1-2/h4-16,18-19,38H,2-3,17,34H2,1H3,(H,39,40);3-7,10-14H,1-2,8-9,15H2,(H,33,34)(H,35,36);1-2H3;1-2H/b21-4+,24-16+;;;
InChIKeyXFAQLHOGKPSLFX-RKJJIKCISA-N
MW1077.26 g/mol
LogP12.49
Rot. Bonds14

About acetylene;ethane;5-fluoro-6-[(2E,4E)-5-(1-phenylethenylamino)hepta-2,4,6-trien-3-yl]-4-[(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]pyridin-3-amine;4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine

acetylene;ethane;5-fluoro-6-[(2E,4E)-5-(1-phenylethenylamino)hepta-2,4,6-trien-3-yl]-4-[(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]pyridin-3-amine;4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 145033614) has the molecular formula C63H58F2N16 and a molecular weight of 1077.26 g/mol. Its IUPAC name is acetylene;ethane;5-fluoro-6-[(2E,4E)-5-(1-phenylethenylamino)hepta-2,4,6-trien-3-yl]-4-[(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]pyridin-3-amine;4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Nameacetylene;ethane;5-fluoro-6-[(2E,4E)-5-(1-phenylethenylamino)hepta-2,4,6-trien-3-yl]-4-[(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]pyridin-3-amine;4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
PubChem CID145033614
Molecular FormulaC63H58F2N16
Molecular Weight1077.26 g/mol
Exact Mass1076.50
IUPAC Nameacetylene;ethane;5-fluoro-6-[(2E,4E)-5-(1-phenylethenylamino)hepta-2,4,6-trien-3-yl]-4-[(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]pyridin-3-amine;4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
SMILESC#C.C=C/C(=C\C(=C/C)c1ncc(N)c(Cc2nc3c(-c4cccnc4)nccc3[nH]2)c1F)NC(=C)c1ccccc1.CC.Fc1c(-c2cncc(CN3CCCC3)c2)ncc2[nH]nc(-c3nc4c(-c5cccnc5)nccc4[nH]3)c12
InChIInChI=1S/C32H28FN7.C27H22FN9.C2H6.C2H2/c1-4-21(16-24(5-2)38-20(3)22-10-7-6-8-11-22)30-29(33)25(26(34)19-37-30)17-28-39-27-13-15-36-31(32(27)40-28)23-12-9-14-35-18-23;28-22-21-20(14-32-23(22)18-10-16(11-30-13-18)15-37-8-1-2-9-37)35-36-26(21)27-33-19-5-7-31-24(25(19)34-27)17-4-3-6-29-12-17;2*1-2/h4-16,18-19,38H,2-3,17,34H2,1H3,(H,39,40);3-7,10-14H,1-2,8-9,15H2,(H,33,34)(H,35,36);1-2H3;1-2H/b21-4+,24-16+;;;
InChIKeyXFAQLHOGKPSLFX-RKJJIKCISA-N
XLogP12.49
TPSA217.56 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.26
LogP ≤ 512.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;ethane;5-fluoro-6-[(2E,4E)-5-(1-phenylethenylamino)hepta-2,4,6-trien-3-yl]-4-[(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]pyridin-3-amine;4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine with MolForge

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Related Compounds

4-fluoro-3-[4-(3-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 136943785
3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
CID 137312202
(3E,5E)-5-[4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145034279
ethane;5-[3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)pyridin-3-amine;4-(4-fluorophenyl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 145034639
2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-4-pyridin-2-yl-1H-imidazo[4,5-c]pyridine
CID 136936483
(3E,5E)-5-[4-fluoro-3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145037833
4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 136942516
3-[4-(3-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
CID 137038872
4-fluoro-3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 136942494
2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-7-pyridin-3-yl-1H-imidazo[4,5-b]pyridine
CID 137135196
N-[[3-fluoro-5-[2-(4-fluoro-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
CID 136946240
4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine
CID 136942727

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;5-fluoro-6-[(2E,4E)-5-(1-phenylethenylamino)hepta-2,4,6-trien-3-yl]-4-[(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]pyridin-3-amine;4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of acetylene;ethane;5-fluoro-6-[(2E,4E)-5-(1-phenylethenylamino)hepta-2,4,6-trien-3-yl]-4-[(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]pyridin-3-amine;4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine (CID 145033614) is acetylene;ethane;5-fluoro-6-[(2E,4E)-5-(1-phenylethenylamino)hepta-2,4,6-trien-3-yl]-4-[(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]pyridin-3-amine;4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for acetylene;ethane;5-fluoro-6-[(2E,4E)-5-(1-phenylethenylamino)hepta-2,4,6-trien-3-yl]-4-[(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]pyridin-3-amine;4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for acetylene;ethane;5-fluoro-6-[(2E,4E)-5-(1-phenylethenylamino)hepta-2,4,6-trien-3-yl]-4-[(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]pyridin-3-amine;4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine is C#C.C=C/C(=C\C(=C/C)c1ncc(N)c(Cc2nc3c(-c4cccnc4)nccc3[nH]2)c1F)NC(=C)c1ccccc1.CC.Fc1c(-c2cncc(CN3CCCC3)c2)ncc2[nH]nc(-c3nc4c(-c5cccnc5)nccc4[nH]3)c12.
What is the InChIKey of acetylene;ethane;5-fluoro-6-[(2E,4E)-5-(1-phenylethenylamino)hepta-2,4,6-trien-3-yl]-4-[(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]pyridin-3-amine;4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is XFAQLHOGKPSLFX-RKJJIKCISA-N. The full InChI is InChI=1S/C32H28FN7.C27H22FN9.C2H6.C2H2/c1-4-21(16-24(5-2)38-20(3)22-10-7-6-8-11-22)30-29(33)25(26(34)19-37-30)17-28-39-27-13-15-36-31(32(27)40-28)23-12-9-14-35-18-23;28-22-21-20(14-32-23(22)18-10-16(11-30-13-18)15-37-8-1-2-9-37)35-36-26(21)27-33-19-5-7-31-24(25(19)34-27)17-4-3-6-29-12-17;2*1-2/h4-16,18-19,38H,2-3,17,34H2,1H3,(H,39,40);3-7,10-14H,1-2,8-9,15H2,(H,33,34)(H,35,36);1-2H3;1-2H/b21-4+,24-16+;;;.
What are the key properties of acetylene;ethane;5-fluoro-6-[(2E,4E)-5-(1-phenylethenylamino)hepta-2,4,6-trien-3-yl]-4-[(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]pyridin-3-amine;4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?
acetylene;ethane;5-fluoro-6-[(2E,4E)-5-(1-phenylethenylamino)hepta-2,4,6-trien-3-yl]-4-[(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]pyridin-3-amine;4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 1077.26 g/mol, XLogP of 12.49, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;5-fluoro-6-[(2E,4E)-5-(1-phenylethenylamino)hepta-2,4,6-trien-3-yl]-4-[(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)methyl]pyridin-3-amine;4-fluoro-3-(4-pyridin-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 145033614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).