2-[3-[4-[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile

C32H37F3N12O2 — CID 138642605

IUPAC2-[3-[4-[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCN(C)Cc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5cccc6nc(NC(O)C7CC7)nn56)cn4)C3)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C32H37F3N12O2/c1-43(2)17-22-14-24(39-29(38-22)32(33,34)35)28(49)44-12-8-23(9-13-44)45-18-31(19-45,10-11-36)46-16-21(15-37-46)25-4-3-5-26-40-30(42-47(25)26)41-27(48)20-6-7-20/h3-5,14-16,20,23,27,48H,6-10,12-13,17-19H2,1-2H3,(H,41,42)
InChIKeyIXTYDLBBCWHBEL-UHFFFAOYSA-N
MW678.72 g/mol
LogP2.83
Rot. Bonds10

About 2-[3-[4-[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-[4-[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 138642605) has the molecular formula C32H37F3N12O2 and a molecular weight of 678.72 g/mol. Its IUPAC name is 2-[3-[4-[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID138642605
Molecular FormulaC32H37F3N12O2
Molecular Weight678.72 g/mol
Exact Mass678.31
IUPAC Name2-[3-[4-[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCN(C)Cc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5cccc6nc(NC(O)C7CC7)nn56)cn4)C3)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C32H37F3N12O2/c1-43(2)17-22-14-24(39-29(38-22)32(33,34)35)28(49)44-12-8-23(9-13-44)45-18-31(19-45,10-11-36)46-16-21(15-37-46)25-4-3-5-26-40-30(42-47(25)26)41-27(48)20-6-7-20/h3-5,14-16,20,23,27,48H,6-10,12-13,17-19H2,1-2H3,(H,41,42)
InChIKeyIXTYDLBBCWHBEL-UHFFFAOYSA-N
XLogP2.83
TPSA156.63 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.72
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[3-[4-[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile 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

CID 53380437
CID 53380437
CID 67390313
CID 67390313
CID 67391950
CID 67391950
CID 121409188
CID 121409188
CID 53373294
CID 53373294
CID 53379339
CID 53379339
CID 53379452
CID 53379452
CID 53380438
CID 53380438
CID 53380540
CID 53380540
CID 53380543
CID 53380543
CID 53380648
CID 53380648
CID 53380649
CID 53380649

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (CID 138642605) is 2-[3-[4-[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is CN(C)Cc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5cccc6nc(NC(O)C7CC7)nn56)cn4)C3)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of 2-[3-[4-[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is IXTYDLBBCWHBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N12O2/c1-43(2)17-22-14-24(39-29(38-22)32(33,34)35)28(49)44-12-8-23(9-13-44)45-18-31(19-45,10-11-36)46-16-21(15-37-46)25-4-3-5-26-40-30(42-47(25)26)41-27(48)20-6-7-20/h3-5,14-16,20,23,27,48H,6-10,12-13,17-19H2,1-2H3,(H,41,42).
What are the key properties of 2-[3-[4-[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-[4-[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 678.72 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-[[cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 138642605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).