(2S)-2-amino-3-(4,4-difluorocyclohexyl)-N-(1-methylpyrazol-4-yl)propanamide

C13H20F2N4O — CID 177043363

IUPAC(2S)-2-amino-3-(4,4-difluorocyclohexyl)-N-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(NC(=O)[C@@H](N)CC2CCC(F)(F)CC2)cn1
InChIInChI=1S/C13H20F2N4O/c1-19-8-10(7-17-19)18-12(20)11(16)6-9-2-4-13(14,15)5-3-9/h7-9,11H,2-6,16H2,1H3,(H,18,20)/t11-/m0/s1
InChIKeyMDJZTXHASVFXFA-NSHDSACASA-N
MW286.33 g/mol
LogP1.90
Rot. Bonds4

About (2S)-2-amino-3-(4,4-difluorocyclohexyl)-N-(1-methylpyrazol-4-yl)propanamide

(2S)-2-amino-3-(4,4-difluorocyclohexyl)-N-(1-methylpyrazol-4-yl)propanamide (PubChem CID 177043363) has the molecular formula C13H20F2N4O and a molecular weight of 286.33 g/mol. Its IUPAC name is (2S)-2-amino-3-(4,4-difluorocyclohexyl)-N-(1-methylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4,4-difluorocyclohexyl)-N-(1-methylpyrazol-4-yl)propanamide
PubChem CID177043363
Molecular FormulaC13H20F2N4O
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name(2S)-2-amino-3-(4,4-difluorocyclohexyl)-N-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(NC(=O)[C@@H](N)CC2CCC(F)(F)CC2)cn1
InChIInChI=1S/C13H20F2N4O/c1-19-8-10(7-17-19)18-12(20)11(16)6-9-2-4-13(14,15)5-3-9/h7-9,11H,2-6,16H2,1H3,(H,18,20)/t11-/m0/s1
InChIKeyMDJZTXHASVFXFA-NSHDSACASA-N
XLogP1.90
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-ethyl-1H-pyrazol-4-yl)cyclopentanecarboxamide
CID 51078639
2-acetamido-2-cyclopentyl-N-(1-methylpyrazol-4-yl)acetamide
CID 45817623
2-(2-bicyclo[2.2.1]heptanyl)-N-(1-ethylpyrazol-4-yl)acetamide
CID 51114234
N-[(2S)-1-pyrazol-1-ylpropan-2-yl]cyclohexanecarboxamide
CID 51727993
1-[(1-Methylpyrazol-4-yl)methylamino]cyclohexane-1-carboxamide
CID 71971928
4-methyl-N-[2-[methyl-(1-methylpyrazol-4-yl)amino]-2-oxoethyl]pentanamide
CID 71986184
1-acetamido-N-(1-ethylpyrazol-4-yl)cyclohexane-1-carboxamide
CID 75416559
4-ethyl-N-[1-(2-methoxyethyl)pyrazol-4-yl]cyclohexane-1-carboxamide
CID 99825420
(2S)-N-[1-(1-cyclopropylethyl)pyrazol-4-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 121519170
(2R)-6-oxo-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]piperidine-2-carboxamide
CID 128255890
(1S)-3,3-difluoro-N-(1-methylpyrazol-4-yl)cyclopentane-1-carboxamide
CID 164637617
N-methylmethanimine;1-[1-[4-(trifluoromethyl)cyclohexyl]ethyl]pyrazol-4-amine
CID 156721972

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4,4-difluorocyclohexyl)-N-(1-methylpyrazol-4-yl)propanamide?
The IUPAC name of (2S)-2-amino-3-(4,4-difluorocyclohexyl)-N-(1-methylpyrazol-4-yl)propanamide (CID 177043363) is (2S)-2-amino-3-(4,4-difluorocyclohexyl)-N-(1-methylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4,4-difluorocyclohexyl)-N-(1-methylpyrazol-4-yl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(4,4-difluorocyclohexyl)-N-(1-methylpyrazol-4-yl)propanamide is Cn1cc(NC(=O)[C@@H](N)CC2CCC(F)(F)CC2)cn1.
What is the InChIKey of (2S)-2-amino-3-(4,4-difluorocyclohexyl)-N-(1-methylpyrazol-4-yl)propanamide?
The InChIKey is MDJZTXHASVFXFA-NSHDSACASA-N. The full InChI is InChI=1S/C13H20F2N4O/c1-19-8-10(7-17-19)18-12(20)11(16)6-9-2-4-13(14,15)5-3-9/h7-9,11H,2-6,16H2,1H3,(H,18,20)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4,4-difluorocyclohexyl)-N-(1-methylpyrazol-4-yl)propanamide?
(2S)-2-amino-3-(4,4-difluorocyclohexyl)-N-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 286.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4,4-difluorocyclohexyl)-N-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 177043363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).