N-[5-[1-[3-(cyanomethyl)-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

C32H35F3N12O2 — CID 122667454

IUPACN-[5-[1-[3-(cyanomethyl)-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
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/C32H35F3N12O2/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/h3-5,14-16,20,23H,6-10,12-13,17-19H2,1-2H3,(H,41,42,48)
InChIKeyHCDRJIZXUYJGTF-UHFFFAOYSA-N
MW676.71 g/mol
LogP3.04
Rot. Bonds9

About N-[5-[1-[3-(cyanomethyl)-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

N-[5-[1-[3-(cyanomethyl)-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 122667454) has the molecular formula C32H35F3N12O2 and a molecular weight of 676.71 g/mol. Its IUPAC name is N-[5-[1-[3-(cyanomethyl)-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[1-[3-(cyanomethyl)-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
PubChem CID122667454
Molecular FormulaC32H35F3N12O2
Molecular Weight676.71 g/mol
Exact Mass676.30
IUPAC NameN-[5-[1-[3-(cyanomethyl)-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
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/C32H35F3N12O2/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/h3-5,14-16,20,23H,6-10,12-13,17-19H2,1-2H3,(H,41,42,48)
InChIKeyHCDRJIZXUYJGTF-UHFFFAOYSA-N
XLogP3.04
TPSA153.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.71
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N-[5-[1-[3-(cyanomethyl)-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[3-(cyanomethyl)-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[1-[3-(cyanomethyl)-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (CID 122667454) is N-[5-[1-[3-(cyanomethyl)-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[1-[3-(cyanomethyl)-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[1-[3-(cyanomethyl)-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide 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 N-[5-[1-[3-(cyanomethyl)-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The InChIKey is HCDRJIZXUYJGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N12O2/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/h3-5,14-16,20,23H,6-10,12-13,17-19H2,1-2H3,(H,41,42,48).
What are the key properties of N-[5-[1-[3-(cyanomethyl)-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
N-[5-[1-[3-(cyanomethyl)-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 676.71 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[3-(cyanomethyl)-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 122667454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).