N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide

C61H52F3N13O4 — CID 123594466

IUPACN-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide
SMILESCOc1cc(C(=O)N2CC(F)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)C(c4ccc(F)cc4)C(C(=O)Nc4ccc(-c5ccc6nc(Nc7ccc(N8CCCC8)nc7C)nn6c5)cc4)c4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C61H52F3N13O4/c1-36-49(25-28-52(65-36)74-29-3-4-30-74)68-60-70-53-26-14-42(32-76(53)72-60)37-9-20-47(21-10-37)66-57(78)55(39-5-16-44(62)17-6-39)56(40-7-18-45(63)19-8-40)58(79)67-48-22-11-38(12-23-48)43-15-27-54-71-61(73-77(54)33-43)69-50-24-13-41(31-51(50)81-2)59(80)75-34-46(64)35-75/h5-28,31-33,46,55-56H,3-4,29-30,34-35H2,1-2H3,(H,66,78)(H,67,79)(H,68,72)(H,69,73)
InChIKeySZBZAFKKZSFZBZ-UHFFFAOYSA-N
MW1088.17 g/mol
LogP11.12
Rot. Bonds16

About N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide

N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide (PubChem CID 123594466) has the molecular formula C61H52F3N13O4 and a molecular weight of 1088.17 g/mol. Its IUPAC name is N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide.

Molecular Properties

Compound NameN-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide
PubChem CID123594466
Molecular FormulaC61H52F3N13O4
Molecular Weight1088.17 g/mol
Exact Mass1087.42
IUPAC NameN-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide
SMILESCOc1cc(C(=O)N2CC(F)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)C(c4ccc(F)cc4)C(C(=O)Nc4ccc(-c5ccc6nc(Nc7ccc(N8CCCC8)nc7C)nn6c5)cc4)c4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C61H52F3N13O4/c1-36-49(25-28-52(65-36)74-29-3-4-30-74)68-60-70-53-26-14-42(32-76(53)72-60)37-9-20-47(21-10-37)66-57(78)55(39-5-16-44(62)17-6-39)56(40-7-18-45(63)19-8-40)58(79)67-48-22-11-38(12-23-48)43-15-27-54-71-61(73-77(54)33-43)69-50-24-13-41(31-51(50)81-2)59(80)75-34-46(64)35-75/h5-28,31-33,46,55-56H,3-4,29-30,34-35H2,1-2H3,(H,66,78)(H,67,79)(H,68,72)(H,69,73)
InChIKeySZBZAFKKZSFZBZ-UHFFFAOYSA-N
XLogP11.12
TPSA188.31 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.17
LogP ≤ 511.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide 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

1H-Indole-2-carboxamide, N-(4-(1-(trans-4-(4-acetyl-1-piperazinyl)cyclohexyl)-4-amino-1H-pyrazolo(3,4-d)pyrimidin-3-yl)-2-methoxyphenyl)-1-methyl-
CID 9549184
A-420983
CID 9549183
US9555022, Example 02.09
CID 54768802
US9555022, Example 02.17
CID 54769502
US9555022, Example 02.44
CID 54770807
US9555022, Example 02.01
CID 54771711
US9555022, Example 02.16
CID 68002699
US9663510, Example 01.07
CID 71577161
N-(4-(1-(1-(1-acetylpiperidin-4-yl)piperidin-4-yl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide
CID 22346679
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 66574713
4-[[(4R)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 156775103
4-[[(4R)-4-ethyl-5-[(4-fluorophenyl)methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 156775110

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide?
The IUPAC name of N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide (CID 123594466) is N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide.
What is the SMILES notation for N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide?
The canonical SMILES for N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide is COc1cc(C(=O)N2CC(F)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)C(c4ccc(F)cc4)C(C(=O)Nc4ccc(-c5ccc6nc(Nc7ccc(N8CCCC8)nc7C)nn6c5)cc4)c4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide?
The InChIKey is SZBZAFKKZSFZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H52F3N13O4/c1-36-49(25-28-52(65-36)74-29-3-4-30-74)68-60-70-53-26-14-42(32-76(53)72-60)37-9-20-47(21-10-37)66-57(78)55(39-5-16-44(62)17-6-39)56(40-7-18-45(63)19-8-40)58(79)67-48-22-11-38(12-23-48)43-15-27-54-71-61(73-77(54)33-43)69-50-24-13-41(31-51(50)81-2)59(80)75-34-46(64)35-75/h5-28,31-33,46,55-56H,3-4,29-30,34-35H2,1-2H3,(H,66,78)(H,67,79)(H,68,72)(H,69,73).
What are the key properties of N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide?
N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide has a molecular weight of 1088.17 g/mol, XLogP of 11.12, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(3-fluoroazetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2,3-bis(4-fluorophenyl)-N'-[4-[2-[(2-methyl-6-pyrrolidin-1-yl-3-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]butanediamide is sourced from PubChem (CID 123594466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).