(2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C21H28F6N4O4 — CID 126721939

IUPAC(2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1nc(N(C)C2CCC(F)(F)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27F3N4O2.C2HF3O2/c1-26(13-5-7-19(21,22)8-6-13)16-14(20)10-12(18(25-16)28-2)11-24-17(27)15-4-3-9-23-15;3-2(4,5)1(6)7/h10,13,15,23H,3-9,11H2,1-2H3,(H,24,27);(H,6,7)/t15-;/m0./s1
InChIKeyUUWKRPBWBVNKMW-RSAXXLAASA-N
MW514.47 g/mol
LogP3.24
Rot. Bonds6

About (2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 126721939) has the molecular formula C21H28F6N4O4 and a molecular weight of 514.47 g/mol. Its IUPAC name is (2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID126721939
Molecular FormulaC21H28F6N4O4
Molecular Weight514.47 g/mol
Exact Mass514.20
IUPAC Name(2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1nc(N(C)C2CCC(F)(F)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27F3N4O2.C2HF3O2/c1-26(13-5-7-19(21,22)8-6-13)16-14(20)10-12(18(25-16)28-2)11-24-17(27)15-4-3-9-23-15;3-2(4,5)1(6)7/h10,13,15,23H,3-9,11H2,1-2H3,(H,24,27);(H,6,7)/t15-;/m0./s1
InChIKeyUUWKRPBWBVNKMW-RSAXXLAASA-N
XLogP3.24
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.47
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S)-N-[[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 126721781
(2S)-N-[[6-(3,3-difluoropiperidin-1-yl)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 126721946
N-[[6-(cyclobutylamino)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 126721520
(2S)-N-[[5-fluoro-2-methoxy-6-(3,3,4,4-tetrafluorobutan-2-yloxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 126721972
(2S)-N-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]azetidine-2-carboxamide
CID 126721536
(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 126721415
N-[[5-fluoro-6-(3,3,4,4,5,5-hexafluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 126721471
N-[[6-(cyclohexylamino)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 126721524
(2S)-N-[[5-fluoro-2-methoxy-6-(oxan-4-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 126721985
(2S)-N-[[4-[(3,3-difluorocyclopentyl)methoxy]-5-fluoro-2-methoxyphenyl]methyl]pyrrolidine-2-carboxamide
CID 135337674
(2S)-N-[[6-(2,3-dihydroindol-1-yl)-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 126721487
(2S)-N-[[5-fluoro-2-methoxy-4-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 135337681

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 126721939) is (2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is COc1nc(N(C)C2CCC(F)(F)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UUWKRPBWBVNKMW-RSAXXLAASA-N. The full InChI is InChI=1S/C19H27F3N4O2.C2HF3O2/c1-26(13-5-7-19(21,22)8-6-13)16-14(20)10-12(18(25-16)28-2)11-24-17(27)15-4-3-9-23-15;3-2(4,5)1(6)7/h10,13,15,23H,3-9,11H2,1-2H3,(H,24,27);(H,6,7)/t15-;/m0./s1.
What are the key properties of (2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 514.47 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126721939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).