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

C18H17F4N7O2 — CID 170730867

IUPACN-[4-[[2-(1,1-difluoroethyl)-6-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide
SMILESCOc1cnc(NC(C)=O)cc1Nc1cc(-c2cnn(C(F)F)c2)nc(C(C)(F)F)n1
InChIInChI=1S/C18H17F4N7O2/c1-9(30)25-14-5-12(13(31-3)7-23-14)26-15-4-11(27-16(28-15)18(2,21)22)10-6-24-29(8-10)17(19)20/h4-8,17H,1-3H3,(H2,23,25,26,27,28,30)
InChIKeyRNYKSKCGODOXNK-UHFFFAOYSA-N
MW439.37 g/mol
LogP3.95
Rot. Bonds7

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

N-[4-[[2-(1,1-difluoroethyl)-6-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide (PubChem CID 170730867) has the molecular formula C18H17F4N7O2 and a molecular weight of 439.37 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)-6-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide
PubChem CID170730867
Molecular FormulaC18H17F4N7O2
Molecular Weight439.37 g/mol
Exact Mass439.14
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)-6-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide
SMILESCOc1cnc(NC(C)=O)cc1Nc1cc(-c2cnn(C(F)F)c2)nc(C(C)(F)F)n1
InChIInChI=1S/C18H17F4N7O2/c1-9(30)25-14-5-12(13(31-3)7-23-14)26-15-4-11(27-16(28-15)18(2,21)22)10-6-24-29(8-10)17(19)20/h4-8,17H,1-3H3,(H2,23,25,26,27,28,30)
InChIKeyRNYKSKCGODOXNK-UHFFFAOYSA-N
XLogP3.95
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2,2-dimethyl-N-[(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)carbamoyl]propanamide
CID 86270079
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-methoxypyridin-3-yl)pyrimidin-4-yl]acetamide
CID 25138078
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-hydroxypyridin-3-yl)pyrimidin-4-yl]acetamide
CID 25138079
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[5-(2-methoxyethoxy)pyridin-3-yl]pyrimidin-4-yl]acetamide
CID 25138080
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-methoxypyridin-3-yl)pyrimidin-4-yl]-2-(morpholin-4-yl)acetamide
CID 25138081
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-methoxypyridin-3-yl)pyrimidin-4-yl]propanamide
CID 25138082
methyl N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-methoxypyridin-3-yl)pyrimidin-4-yl]carbamate
CID 25138083
ethyl N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-methoxypyridin-3-yl)pyrimidin-4-yl]carbamate
CID 25138084
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611179
2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611462
US9765058, Example 2-2-10
CID 86580572
1-[7-[(1S)-1-methoxyethyl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
CID 127050189

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide (CID 170730867) is N-[4-[[2-(1,1-difluoroethyl)-6-[1-(difluoromethyl)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-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide is COc1cnc(NC(C)=O)cc1Nc1cc(-c2cnn(C(F)F)c2)nc(C(C)(F)F)n1.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
The InChIKey is RNYKSKCGODOXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N7O2/c1-9(30)25-14-5-12(13(31-3)7-23-14)26-15-4-11(27-16(28-15)18(2,21)22)10-6-24-29(8-10)17(19)20/h4-8,17H,1-3H3,(H2,23,25,26,27,28,30).
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)-6-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide has a molecular weight of 439.37 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,1-difluoroethyl)-6-[1-(difluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide is sourced from PubChem (CID 170730867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).