4-[[(1R,2S)-2-carbamoylcyclohexyl]amino]-6-[[5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-N-methylpyridine-3-carboxamide

C20H25F2N7O2 — CID 118473499

IUPAC4-[[(1R,2S)-2-carbamoylcyclohexyl]amino]-6-[[5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2ncc(C(C)(F)F)cn2)cc1N[C@@H]1CCCC[C@@H]1C(N)=O
InChIInChI=1S/C20H25F2N7O2/c1-20(21,22)11-8-26-19(27-9-11)29-16-7-15(13(10-25-16)18(31)24-2)28-14-6-4-3-5-12(14)17(23)30/h7-10,12,14H,3-6H2,1-2H3,(H2,23,30)(H,24,31)(H2,25,26,27,28,29)/t12-,14+/m0/s1
InChIKeyDGTNJFAHWQMPSL-GXTWGEPZSA-N
MW433.46 g/mol
LogP2.54
Rot. Bonds7

About 4-[[(1R,2S)-2-carbamoylcyclohexyl]amino]-6-[[5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-N-methylpyridine-3-carboxamide

4-[[(1R,2S)-2-carbamoylcyclohexyl]amino]-6-[[5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-N-methylpyridine-3-carboxamide (PubChem CID 118473499) has the molecular formula C20H25F2N7O2 and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-[[(1R,2S)-2-carbamoylcyclohexyl]amino]-6-[[5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[(1R,2S)-2-carbamoylcyclohexyl]amino]-6-[[5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-N-methylpyridine-3-carboxamide
PubChem CID118473499
Molecular FormulaC20H25F2N7O2
Molecular Weight433.46 g/mol
Exact Mass433.20
IUPAC Name4-[[(1R,2S)-2-carbamoylcyclohexyl]amino]-6-[[5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2ncc(C(C)(F)F)cn2)cc1N[C@@H]1CCCC[C@@H]1C(N)=O
InChIInChI=1S/C20H25F2N7O2/c1-20(21,22)11-8-26-19(27-9-11)29-16-7-15(13(10-25-16)18(31)24-2)28-14-6-4-3-5-12(14)17(23)30/h7-10,12,14H,3-6H2,1-2H3,(H2,23,30)(H,24,31)(H2,25,26,27,28,29)/t12-,14+/m0/s1
InChIKeyDGTNJFAHWQMPSL-GXTWGEPZSA-N
XLogP2.54
TPSA134.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S)-2-carbamoylcyclohexyl]amino]-6-[[5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-N-methylpyridine-3-carboxamide?
The IUPAC name of 4-[[(1R,2S)-2-carbamoylcyclohexyl]amino]-6-[[5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-N-methylpyridine-3-carboxamide (CID 118473499) is 4-[[(1R,2S)-2-carbamoylcyclohexyl]amino]-6-[[5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 4-[[(1R,2S)-2-carbamoylcyclohexyl]amino]-6-[[5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 4-[[(1R,2S)-2-carbamoylcyclohexyl]amino]-6-[[5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(Nc2ncc(C(C)(F)F)cn2)cc1N[C@@H]1CCCC[C@@H]1C(N)=O.
What is the InChIKey of 4-[[(1R,2S)-2-carbamoylcyclohexyl]amino]-6-[[5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-N-methylpyridine-3-carboxamide?
The InChIKey is DGTNJFAHWQMPSL-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H25F2N7O2/c1-20(21,22)11-8-26-19(27-9-11)29-16-7-15(13(10-25-16)18(31)24-2)28-14-6-4-3-5-12(14)17(23)30/h7-10,12,14H,3-6H2,1-2H3,(H2,23,30)(H,24,31)(H2,25,26,27,28,29)/t12-,14+/m0/s1.
What are the key properties of 4-[[(1R,2S)-2-carbamoylcyclohexyl]amino]-6-[[5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-N-methylpyridine-3-carboxamide?
4-[[(1R,2S)-2-carbamoylcyclohexyl]amino]-6-[[5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-N-methylpyridine-3-carboxamide has a molecular weight of 433.46 g/mol, XLogP of 2.54, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S)-2-carbamoylcyclohexyl]amino]-6-[[5-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 118473499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).