N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide

C17H16F3N7O2 — CID 175990931

IUPACN-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide
SMILESCOc1cnc(NC(C)=O)cc1Nc1cc(-c2cn[nH]c2F)nc(C(C)(F)F)n1
InChIInChI=1S/C17H16F3N7O2/c1-8(28)23-13-5-11(12(29-3)7-21-13)24-14-4-10(9-6-22-27-15(9)18)25-16(26-14)17(2,19)20/h4-7H,1-3H3,(H,22,27)(H2,21,23,24,25,26,28)
InChIKeyCDTWULNZDUVFGJ-UHFFFAOYSA-N
MW407.36 g/mol
LogP3.22
Rot. Bonds6

About N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide

N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide (PubChem CID 175990931) has the molecular formula C17H16F3N7O2 and a molecular weight of 407.36 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide
PubChem CID175990931
Molecular FormulaC17H16F3N7O2
Molecular Weight407.36 g/mol
Exact Mass407.13
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide
SMILESCOc1cnc(NC(C)=O)cc1Nc1cc(-c2cn[nH]c2F)nc(C(C)(F)F)n1
InChIInChI=1S/C17H16F3N7O2/c1-8(28)23-13-5-11(12(29-3)7-21-13)24-14-4-10(9-6-22-27-15(9)18)25-16(26-14)17(2,19)20/h4-7H,1-3H3,(H,22,27)(H2,21,23,24,25,26,28)
InChIKeyCDTWULNZDUVFGJ-UHFFFAOYSA-N
XLogP3.22
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide (CID 175990931) is N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide is COc1cnc(NC(C)=O)cc1Nc1cc(-c2cn[nH]c2F)nc(C(C)(F)F)n1.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
The InChIKey is CDTWULNZDUVFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7O2/c1-8(28)23-13-5-11(12(29-3)7-21-13)24-14-4-10(9-6-22-27-15(9)18)25-16(26-14)17(2,19)20/h4-7H,1-3H3,(H,22,27)(H2,21,23,24,25,26,28).
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide has a molecular weight of 407.36 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,1-difluoroethyl)-6-(5-fluoro-1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide is sourced from PubChem (CID 175990931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).