(3S)-N-(cyclopropylmethyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-fluoropiperidine-3-carboxamide

C17H27FN4O — CID 164635298

IUPAC(3S)-N-(cyclopropylmethyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-fluoropiperidine-3-carboxamide
SMILESCCn1cc(CN2CCC[C@@](F)(C(=O)NCC3CC3)C2)c(C)n1
InChIInChI=1S/C17H27FN4O/c1-3-22-11-15(13(2)20-22)10-21-8-4-7-17(18,12-21)16(23)19-9-14-5-6-14/h11,14H,3-10,12H2,1-2H3,(H,19,23)/t17-/m0/s1
InChIKeyDCOSPDYCRPOAIT-KRWDZBQOSA-N
MW322.43 g/mol
LogP2.04
Rot. Bonds6

About (3S)-N-(cyclopropylmethyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-fluoropiperidine-3-carboxamide

(3S)-N-(cyclopropylmethyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-fluoropiperidine-3-carboxamide (PubChem CID 164635298) has the molecular formula C17H27FN4O and a molecular weight of 322.43 g/mol. Its IUPAC name is (3S)-N-(cyclopropylmethyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-fluoropiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(cyclopropylmethyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-fluoropiperidine-3-carboxamide
PubChem CID164635298
Molecular FormulaC17H27FN4O
Molecular Weight322.43 g/mol
Exact Mass322.22
IUPAC Name(3S)-N-(cyclopropylmethyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-fluoropiperidine-3-carboxamide
SMILESCCn1cc(CN2CCC[C@@](F)(C(=O)NCC3CC3)C2)c(C)n1
InChIInChI=1S/C17H27FN4O/c1-3-22-11-15(13(2)20-22)10-21-8-4-7-17(18,12-21)16(23)19-9-14-5-6-14/h11,14H,3-10,12H2,1-2H3,(H,19,23)/t17-/m0/s1
InChIKeyDCOSPDYCRPOAIT-KRWDZBQOSA-N
XLogP2.04
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclohexylmethyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide
CID 24817829
N-{1-[2-(cyclopropylamino)-2-oxoethyl]-4-piperidinyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
CID 72881294
1-isopropyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-piperidinecarboxamide
CID 72919300
N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-methylacetamide
CID 50968875
(3S)-1-[(2S)-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propanoyl]piperidine-3-carboxamide
CID 172908503
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 53203994
(1S,11R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199320
(1S,11R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199321
(8aR,11aS)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201603
(8aR,11aS)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201604
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]cyclopentanecarboxamide
CID 1758538
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 53508443

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(cyclopropylmethyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-fluoropiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(cyclopropylmethyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-fluoropiperidine-3-carboxamide (CID 164635298) is (3S)-N-(cyclopropylmethyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-fluoropiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(cyclopropylmethyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-fluoropiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(cyclopropylmethyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-fluoropiperidine-3-carboxamide is CCn1cc(CN2CCC[C@@](F)(C(=O)NCC3CC3)C2)c(C)n1.
What is the InChIKey of (3S)-N-(cyclopropylmethyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-fluoropiperidine-3-carboxamide?
The InChIKey is DCOSPDYCRPOAIT-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H27FN4O/c1-3-22-11-15(13(2)20-22)10-21-8-4-7-17(18,12-21)16(23)19-9-14-5-6-14/h11,14H,3-10,12H2,1-2H3,(H,19,23)/t17-/m0/s1.
What are the key properties of (3S)-N-(cyclopropylmethyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-fluoropiperidine-3-carboxamide?
(3S)-N-(cyclopropylmethyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-fluoropiperidine-3-carboxamide has a molecular weight of 322.43 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(cyclopropylmethyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-fluoropiperidine-3-carboxamide is sourced from PubChem (CID 164635298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).