2-[3-cyano-6-[(2,2-difluoro-2-pyrimidin-2-ylethyl)amino]-2-pyridinyl]-N-[[4-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]acetamide

C22H18F2N10O — CID 70834194

IUPAC2-[3-cyano-6-[(2,2-difluoro-2-pyrimidin-2-ylethyl)amino]-2-pyridinyl]-N-[[4-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]acetamide
SMILESN#Cc1ccc(NCC(F)(F)c2ncccn2)nc1CC(=O)NCc1cnccc1-n1cncn1
InChIInChI=1S/C22H18F2N10O/c23-22(24,21-28-5-1-6-29-21)12-31-19-3-2-15(9-25)17(33-19)8-20(35)30-11-16-10-26-7-4-18(16)34-14-27-13-32-34/h1-7,10,13-14H,8,11-12H2,(H,30,35)(H,31,33)
InChIKeyPVFCFUQJMKOMKG-UHFFFAOYSA-N
MW476.45 g/mol
LogP1.78
Rot. Bonds9

About 2-[3-cyano-6-[(2,2-difluoro-2-pyrimidin-2-ylethyl)amino]-2-pyridinyl]-N-[[4-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]acetamide

2-[3-cyano-6-[(2,2-difluoro-2-pyrimidin-2-ylethyl)amino]-2-pyridinyl]-N-[[4-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]acetamide (PubChem CID 70834194) has the molecular formula C22H18F2N10O and a molecular weight of 476.45 g/mol. Its IUPAC name is 2-[3-cyano-6-[(2,2-difluoro-2-pyrimidin-2-ylethyl)amino]-2-pyridinyl]-N-[[4-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-cyano-6-[(2,2-difluoro-2-pyrimidin-2-ylethyl)amino]-2-pyridinyl]-N-[[4-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]acetamide
PubChem CID70834194
Molecular FormulaC22H18F2N10O
Molecular Weight476.45 g/mol
Exact Mass476.16
IUPAC Name2-[3-cyano-6-[(2,2-difluoro-2-pyrimidin-2-ylethyl)amino]-2-pyridinyl]-N-[[4-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]acetamide
SMILESN#Cc1ccc(NCC(F)(F)c2ncccn2)nc1CC(=O)NCc1cnccc1-n1cncn1
InChIInChI=1S/C22H18F2N10O/c23-22(24,21-28-5-1-6-29-21)12-31-19-3-2-15(9-25)17(33-19)8-20(35)30-11-16-10-26-7-4-18(16)34-14-27-13-32-34/h1-7,10,13-14H,8,11-12H2,(H,30,35)(H,31,33)
InChIKeyPVFCFUQJMKOMKG-UHFFFAOYSA-N
XLogP1.78
TPSA147.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-6-[(2,2-difluoro-2-pyrimidin-2-ylethyl)amino]-2-pyridinyl]-N-[[4-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]acetamide?
The IUPAC name of 2-[3-cyano-6-[(2,2-difluoro-2-pyrimidin-2-ylethyl)amino]-2-pyridinyl]-N-[[4-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]acetamide (CID 70834194) is 2-[3-cyano-6-[(2,2-difluoro-2-pyrimidin-2-ylethyl)amino]-2-pyridinyl]-N-[[4-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-[3-cyano-6-[(2,2-difluoro-2-pyrimidin-2-ylethyl)amino]-2-pyridinyl]-N-[[4-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-[3-cyano-6-[(2,2-difluoro-2-pyrimidin-2-ylethyl)amino]-2-pyridinyl]-N-[[4-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]acetamide is N#Cc1ccc(NCC(F)(F)c2ncccn2)nc1CC(=O)NCc1cnccc1-n1cncn1.
What is the InChIKey of 2-[3-cyano-6-[(2,2-difluoro-2-pyrimidin-2-ylethyl)amino]-2-pyridinyl]-N-[[4-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]acetamide?
The InChIKey is PVFCFUQJMKOMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N10O/c23-22(24,21-28-5-1-6-29-21)12-31-19-3-2-15(9-25)17(33-19)8-20(35)30-11-16-10-26-7-4-18(16)34-14-27-13-32-34/h1-7,10,13-14H,8,11-12H2,(H,30,35)(H,31,33).
What are the key properties of 2-[3-cyano-6-[(2,2-difluoro-2-pyrimidin-2-ylethyl)amino]-2-pyridinyl]-N-[[4-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]acetamide?
2-[3-cyano-6-[(2,2-difluoro-2-pyrimidin-2-ylethyl)amino]-2-pyridinyl]-N-[[4-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]acetamide has a molecular weight of 476.45 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-6-[(2,2-difluoro-2-pyrimidin-2-ylethyl)amino]-2-pyridinyl]-N-[[4-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]acetamide is sourced from PubChem (CID 70834194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).