1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxamide

C16H20F2N6O — CID 139300468

IUPAC1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxamide
SMILESCc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C(N)=O)n2)n1
InChIInChI=1S/C16H20F2N6O/c1-9-8-24(23-13(9)14(19)25)15-20-10(2)7-12(22-15)21-11-3-5-16(17,18)6-4-11/h7-8,11H,3-6H2,1-2H3,(H2,19,25)(H,20,21,22)
InChIKeyFVDVBELUSHAEHR-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.37
Rot. Bonds4

About 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxamide

1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxamide (PubChem CID 139300468) has the molecular formula C16H20F2N6O and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxamide
PubChem CID139300468
Molecular FormulaC16H20F2N6O
Molecular Weight350.37 g/mol
Exact Mass350.17
IUPAC Name1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxamide
SMILESCc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C(N)=O)n2)n1
InChIInChI=1S/C16H20F2N6O/c1-9-8-24(23-13(9)14(19)25)15-20-10(2)7-12(22-15)21-11-3-5-16(17,18)6-4-11/h7-8,11H,3-6H2,1-2H3,(H2,19,25)(H,20,21,22)
InChIKeyFVDVBELUSHAEHR-UHFFFAOYSA-N
XLogP2.37
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxamide (CID 139300468) is 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxamide is Cc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(C)c(C(N)=O)n2)n1.
What is the InChIKey of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxamide?
The InChIKey is FVDVBELUSHAEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N6O/c1-9-8-24(23-13(9)14(19)25)15-20-10(2)7-12(22-15)21-11-3-5-16(17,18)6-4-11/h7-8,11H,3-6H2,1-2H3,(H2,19,25)(H,20,21,22).
What are the key properties of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxamide?
1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxamide has a molecular weight of 350.37 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4,4-difluorocyclohexyl)amino]-6-methylpyrimidin-2-yl]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 139300468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).