(2S)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride

C17H23ClF3N3O3 — CID 126721707

IUPAC(2S)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCOc1nc(OC2CC(F)(F)C2)c(F)cc1CN(C)C(=O)[C@@H]1CCCN1.Cl
InChIInChI=1S/C17H22F3N3O3.ClH/c1-23(16(24)13-4-3-5-21-13)9-10-6-12(18)15(22-14(10)25-2)26-11-7-17(19,20)8-11;/h6,11,13,21H,3-5,7-9H2,1-2H3;1H/t13-;/m0./s1
InChIKeyAZTCPIXDSZOLMW-ZOWNYOTGSA-N
MW409.84 g/mol
LogP2.54
Rot. Bonds6

About (2S)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride

(2S)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 126721707) has the molecular formula C17H23ClF3N3O3 and a molecular weight of 409.84 g/mol. Its IUPAC name is (2S)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID126721707
Molecular FormulaC17H23ClF3N3O3
Molecular Weight409.84 g/mol
Exact Mass409.14
IUPAC Name(2S)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCOc1nc(OC2CC(F)(F)C2)c(F)cc1CN(C)C(=O)[C@@H]1CCCN1.Cl
InChIInChI=1S/C17H22F3N3O3.ClH/c1-23(16(24)13-4-3-5-21-13)9-10-6-12(18)15(22-14(10)25-2)26-11-7-17(19,20)8-11;/h6,11,13,21H,3-5,7-9H2,1-2H3;1H/t13-;/m0./s1
InChIKeyAZTCPIXDSZOLMW-ZOWNYOTGSA-N
XLogP2.54
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[[6-(3,3-difluorocyclopentyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 126721711
(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-[[5-fluoro-2-methoxy-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 126721788
(2S)-N-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]azetidine-2-carboxamide
CID 126721536
(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119312640
N-[(2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 42890905
(2S)-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 61164507
(2S)-N-[(3,4-difluorophenyl)methyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119717254
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119272234
N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 60945392
(2R)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 103808029

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride (CID 126721707) is (2S)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride is COc1nc(OC2CC(F)(F)C2)c(F)cc1CN(C)C(=O)[C@@H]1CCCN1.Cl.
What is the InChIKey of (2S)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is AZTCPIXDSZOLMW-ZOWNYOTGSA-N. The full InChI is InChI=1S/C17H22F3N3O3.ClH/c1-23(16(24)13-4-3-5-21-13)9-10-6-12(18)15(22-14(10)25-2)26-11-7-17(19,20)8-11;/h6,11,13,21H,3-5,7-9H2,1-2H3;1H/t13-;/m0./s1.
What are the key properties of (2S)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
(2S)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 409.84 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 126721707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).