(2S)-N-[[5-fluoro-2-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide

C21H29F4N3O3 — CID 126721788

IUPAC(2S)-N-[[5-fluoro-2-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCOc1nc(OCC2CCC(C(F)(F)F)CC2)c(F)cc1CN(C)C(=O)[C@@H]1CCCN1
InChIInChI=1S/C21H29F4N3O3/c1-28(20(29)17-4-3-9-26-17)11-14-10-16(22)19(27-18(14)30-2)31-12-13-5-7-15(8-6-13)21(23,24)25/h10,13,15,17,26H,3-9,11-12H2,1-2H3/t13?,15?,17-/m0/s1
InChIKeyRBVVRQFFMUPCSU-PGEKIEPBSA-N
MW447.47 g/mol
LogP3.69
Rot. Bonds7

About (2S)-N-[[5-fluoro-2-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide

(2S)-N-[[5-fluoro-2-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 126721788) has the molecular formula C21H29F4N3O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is (2S)-N-[[5-fluoro-2-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[5-fluoro-2-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID126721788
Molecular FormulaC21H29F4N3O3
Molecular Weight447.47 g/mol
Exact Mass447.21
IUPAC Name(2S)-N-[[5-fluoro-2-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCOc1nc(OCC2CCC(C(F)(F)F)CC2)c(F)cc1CN(C)C(=O)[C@@H]1CCCN1
InChIInChI=1S/C21H29F4N3O3/c1-28(20(29)17-4-3-9-26-17)11-14-10-16(22)19(27-18(14)30-2)31-12-13-5-7-15(8-6-13)21(23,24)25/h10,13,15,17,26H,3-9,11-12H2,1-2H3/t13?,15?,17-/m0/s1
InChIKeyRBVVRQFFMUPCSU-PGEKIEPBSA-N
XLogP3.69
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[[6-[(3,3-difluorocyclopentyl)methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 126721444
(2S)-N-[[6-[[1-(difluoromethyl)cyclopropyl]methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 126721465
(2S)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 126721707
(2S)-N-[[6-(3,3-difluorocyclopentyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 126721711
(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 126721415
(2S)-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 61164507
N-[(2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 42890905
(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119312640
(2R)-N-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 124686153
N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 60945392
(2R)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 124685551
(2S)-N-[[5-fluoro-2-methoxy-6-(3,3,4,4-tetrafluorobutan-2-yloxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 126721972

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-fluoro-2-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[5-fluoro-2-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide (CID 126721788) is (2S)-N-[[5-fluoro-2-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[5-fluoro-2-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[5-fluoro-2-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide is COc1nc(OCC2CCC(C(F)(F)F)CC2)c(F)cc1CN(C)C(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[[5-fluoro-2-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is RBVVRQFFMUPCSU-PGEKIEPBSA-N. The full InChI is InChI=1S/C21H29F4N3O3/c1-28(20(29)17-4-3-9-26-17)11-14-10-16(22)19(27-18(14)30-2)31-12-13-5-7-15(8-6-13)21(23,24)25/h10,13,15,17,26H,3-9,11-12H2,1-2H3/t13?,15?,17-/m0/s1.
What are the key properties of (2S)-N-[[5-fluoro-2-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide?
(2S)-N-[[5-fluoro-2-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[5-fluoro-2-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 126721788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).