(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexen-1-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide

C19H23F4N3O2 — CID 126721437

IUPAC(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexen-1-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1nc(C2=CCC(C(F)(F)F)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1
InChIInChI=1S/C19H23F4N3O2/c1-28-18-12(10-25-17(27)15-3-2-8-24-15)9-14(20)16(26-18)11-4-6-13(7-5-11)19(21,22)23/h4,9,13,15,24H,2-3,5-8,10H2,1H3,(H,25,27)/t13?,15-/m0/s1
InChIKeyNUMMDSXUKMCPLM-WUJWULDRSA-N
MW401.40 g/mol
LogP3.34
Rot. Bonds5

About (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexen-1-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexen-1-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 126721437) has the molecular formula C19H23F4N3O2 and a molecular weight of 401.40 g/mol. Its IUPAC name is (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexen-1-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexen-1-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID126721437
Molecular FormulaC19H23F4N3O2
Molecular Weight401.40 g/mol
Exact Mass401.17
IUPAC Name(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexen-1-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1nc(C2=CCC(C(F)(F)F)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1
InChIInChI=1S/C19H23F4N3O2/c1-28-18-12(10-25-17(27)15-3-2-8-24-15)9-14(20)16(26-18)11-4-6-13(7-5-11)19(21,22)23/h4,9,13,15,24H,2-3,5-8,10H2,1H3,(H,25,27)/t13?,15-/m0/s1
InChIKeyNUMMDSXUKMCPLM-WUJWULDRSA-N
XLogP3.34
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexen-1-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2(1H)-Pyridinone, 5-ethyl-3-(((2-methoxy-5,6-dimethyl-3-pyridinyl)methyl)amino)-6-methyl-
CID 454375
L 702007
CID 72381
(5S)-5-[[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166629576
US11802122, Example 7A
CID 162520851
US20230312528, Example 7B
CID 162520912
(2S,4R)-4-fluoro-1-[2-(6-methoxy-2-pyridinyl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139982
(2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140589
N'-(2,3-difluorophenyl)-N-[(2-methoxy-6-methyl-3-pyridinyl)methyl]oxamide
CID 53551972
(3S,4R)-N-[(1S)-1-(6-methoxypyridin-2-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46214439
(2R)-2-[[(1S)-1-(6-methoxypyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553723
(2S)-2-[[(1S)-1-(6-methoxypyridin-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
CID 59553774
(3R,5R)-1-[4-(difluoromethoxy)phenyl]-5-phenyl-3-[2-[6-(trifluoromethyl)pyridin-2-yl]propan-2-ylamino]pyrrolidin-2-one
CID 66937078

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexen-1-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexen-1-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 126721437) is (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexen-1-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexen-1-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexen-1-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide is COc1nc(C2=CCC(C(F)(F)F)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexen-1-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is NUMMDSXUKMCPLM-WUJWULDRSA-N. The full InChI is InChI=1S/C19H23F4N3O2/c1-28-18-12(10-25-17(27)15-3-2-8-24-15)9-14(20)16(26-18)11-4-6-13(7-5-11)19(21,22)23/h4,9,13,15,24H,2-3,5-8,10H2,1H3,(H,25,27)/t13?,15-/m0/s1.
What are the key properties of (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexen-1-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexen-1-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 401.40 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexen-1-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126721437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).