N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-oxo-6,7-dihydrocyclopenta[b]pyridin-2-yl)-2-pyridinyl]acetamide

C21H18F2N6O2 — CID 170730270

IUPACN-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-oxo-6,7-dihydrocyclopenta[b]pyridin-2-yl)-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2ccnc(C(C)(F)F)n2)c(-c2ccc3c(n2)CCC3=O)cn1
InChIInChI=1S/C21H18F2N6O2/c1-11(30)26-19-9-16(28-18-7-8-24-20(29-18)21(2,22)23)13(10-25-19)15-4-3-12-14(27-15)5-6-17(12)31/h3-4,7-10H,5-6H2,1-2H3,(H2,24,25,26,28,29,30)
InChIKeySNPDXMCUNMNOFB-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.88
Rot. Bonds5

About N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-oxo-6,7-dihydrocyclopenta[b]pyridin-2-yl)-2-pyridinyl]acetamide

N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-oxo-6,7-dihydrocyclopenta[b]pyridin-2-yl)-2-pyridinyl]acetamide (PubChem CID 170730270) has the molecular formula C21H18F2N6O2 and a molecular weight of 424.41 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-oxo-6,7-dihydrocyclopenta[b]pyridin-2-yl)-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-oxo-6,7-dihydrocyclopenta[b]pyridin-2-yl)-2-pyridinyl]acetamide
PubChem CID170730270
Molecular FormulaC21H18F2N6O2
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-oxo-6,7-dihydrocyclopenta[b]pyridin-2-yl)-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2ccnc(C(C)(F)F)n2)c(-c2ccc3c(n2)CCC3=O)cn1
InChIInChI=1S/C21H18F2N6O2/c1-11(30)26-19-9-16(28-18-7-8-24-20(29-18)21(2,22)23)13(10-25-19)15-4-3-12-14(27-15)5-6-17(12)31/h3-4,7-10H,5-6H2,1-2H3,(H2,24,25,26,28,29,30)
InChIKeySNPDXMCUNMNOFB-UHFFFAOYSA-N
XLogP3.88
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-fluoro-2-pyridinyl)-2-pyridinyl]acetamide
CID 175990690
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(4-methyl-2-pyridinyl)-2-pyridinyl]acetamide
CID 175991044
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[5-(difluoromethoxy)-2-pyridinyl]-2-pyridinyl]acetamide
CID 175990883
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(2-ethyltriazol-4-yl)-2-pyridinyl]acetamide
CID 170730438
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridazin-3-yl]-2-pyridinyl]acetamide
CID 170730382
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxy-3-methylazetidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide
CID 170731127
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(oxetan-3-yloxy)pyrazin-2-yl]-2-pyridinyl]acetamide
CID 175990787
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-pyridinyl]acetamide
CID 170730347
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[2-(2-morpholin-4-ylethyl)triazol-4-yl]-2-pyridinyl]acetamide
CID 175990844
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-[6-(3-methoxypyrrolidin-1-yl)pyridazin-3-yl]-2-pyridinyl]acetamide
CID 170730554
N-[4-[[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]amino]-5-(6-methoxypyrimidin-4-yl)-2-pyridinyl]acetamide
CID 170730874
N-[5-[5-(cyanomethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
CID 170731024

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-oxo-6,7-dihydrocyclopenta[b]pyridin-2-yl)-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-oxo-6,7-dihydrocyclopenta[b]pyridin-2-yl)-2-pyridinyl]acetamide (CID 170730270) is N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-oxo-6,7-dihydrocyclopenta[b]pyridin-2-yl)-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-oxo-6,7-dihydrocyclopenta[b]pyridin-2-yl)-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-oxo-6,7-dihydrocyclopenta[b]pyridin-2-yl)-2-pyridinyl]acetamide is CC(=O)Nc1cc(Nc2ccnc(C(C)(F)F)n2)c(-c2ccc3c(n2)CCC3=O)cn1.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-oxo-6,7-dihydrocyclopenta[b]pyridin-2-yl)-2-pyridinyl]acetamide?
The InChIKey is SNPDXMCUNMNOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O2/c1-11(30)26-19-9-16(28-18-7-8-24-20(29-18)21(2,22)23)13(10-25-19)15-4-3-12-14(27-15)5-6-17(12)31/h3-4,7-10H,5-6H2,1-2H3,(H2,24,25,26,28,29,30).
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-oxo-6,7-dihydrocyclopenta[b]pyridin-2-yl)-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-oxo-6,7-dihydrocyclopenta[b]pyridin-2-yl)-2-pyridinyl]acetamide has a molecular weight of 424.41 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]amino]-5-(5-oxo-6,7-dihydrocyclopenta[b]pyridin-2-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 170730270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).