3-cyclohexyl-3-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide

C18H24F3N7O — CID 127045965

IUPAC3-cyclohexyl-3-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
SMILESCNc1nc(Nc2cnn(C(CC(N)=O)C3CCCCC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C18H24F3N7O/c1-23-16-13(18(19,20)21)9-24-17(27-16)26-12-8-25-28(10-12)14(7-15(22)29)11-5-3-2-4-6-11/h8-11,14H,2-7H2,1H3,(H2,22,29)(H2,23,24,26,27)
InChIKeyZSFCHNZEXNPWHH-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.47
Rot. Bonds7

About 3-cyclohexyl-3-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide

3-cyclohexyl-3-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide (PubChem CID 127045965) has the molecular formula C18H24F3N7O and a molecular weight of 411.43 g/mol. Its IUPAC name is 3-cyclohexyl-3-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-3-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
PubChem CID127045965
Molecular FormulaC18H24F3N7O
Molecular Weight411.43 g/mol
Exact Mass411.20
IUPAC Name3-cyclohexyl-3-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
SMILESCNc1nc(Nc2cnn(C(CC(N)=O)C3CCCCC3)c2)ncc1C(F)(F)F
InChIInChI=1S/C18H24F3N7O/c1-23-16-13(18(19,20)21)9-24-17(27-16)26-12-8-25-28(10-12)14(7-15(22)29)11-5-3-2-4-6-11/h8-11,14H,2-7H2,1H3,(H2,22,29)(H2,23,24,26,27)
InChIKeyZSFCHNZEXNPWHH-UHFFFAOYSA-N
XLogP3.47
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,2S,3R,4R)-N-methyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68782618
(1S,2S,3R,4R)-N-cyclopropyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68783233
CID 49850390
CID 49850390
cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 49850473
cis-(1S,2R)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]cyclohexane-1-carboxamide
CID 67127737
(1R,2R,3S,5R)-6,6-dimethyl-2-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[3.1.1]heptane-3-carboxamide
CID 68779704
CID 68781121
CID 68781121
(1S,2S,3R,4R)-3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68781318
(1S,2S,3R,4R)-3-[[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68783378
N-hydroxy-7-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]heptanamide
CID 141728874
Jak1/tyk2-IN-3
CID 162351826
(1R,2S,3R,4S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 70690992

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide?
The IUPAC name of 3-cyclohexyl-3-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide (CID 127045965) is 3-cyclohexyl-3-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide.
What is the SMILES notation for 3-cyclohexyl-3-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide?
The canonical SMILES for 3-cyclohexyl-3-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide is CNc1nc(Nc2cnn(C(CC(N)=O)C3CCCCC3)c2)ncc1C(F)(F)F.
What is the InChIKey of 3-cyclohexyl-3-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide?
The InChIKey is ZSFCHNZEXNPWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N7O/c1-23-16-13(18(19,20)21)9-24-17(27-16)26-12-8-25-28(10-12)14(7-15(22)29)11-5-3-2-4-6-11/h8-11,14H,2-7H2,1H3,(H2,22,29)(H2,23,24,26,27).
What are the key properties of 3-cyclohexyl-3-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide?
3-cyclohexyl-3-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide has a molecular weight of 411.43 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide is sourced from PubChem (CID 127045965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).