(2S)-2-[5-(cyclopropylmethoxy)-4-ethyl-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(8-methoxy-3-methyl-1,2-dihydroquinolin-6-yl)propan-2-ol;formamide;O-methylhydroxylamine

C33H40F4N4O5 — CID 164911209

IUPAC(2S)-2-[5-(cyclopropylmethoxy)-4-ethyl-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(8-methoxy-3-methyl-1,2-dihydroquinolin-6-yl)propan-2-ol;formamide;O-methylhydroxylamine
SMILESCCc1cc([C@@](O)(Cc2cc3c(c(OC)c2)NCC(C)=C3)C(F)(F)F)nc(-c2ccc(F)cc2)c1OCC1CC1.CON.NC=O
InChIInChI=1S/C31H32F4N2O3.CH5NO.CH3NO/c1-4-21-14-26(37-28(22-7-9-24(32)10-8-22)29(21)40-17-19-5-6-19)30(38,31(33,34)35)15-20-12-23-11-18(2)16-36-27(23)25(13-20)39-3;1-3-2;2-1-3/h7-14,19,36,38H,4-6,15-17H2,1-3H3;2H2,1H3;1H,(H2,2,3)/t30-;;/m0../s1
InChIKeyAJWVRGKFVQKYCC-ARIINYJRSA-N
MW648.70 g/mol
LogP5.68
Rot. Bonds9

About (2S)-2-[5-(cyclopropylmethoxy)-4-ethyl-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(8-methoxy-3-methyl-1,2-dihydroquinolin-6-yl)propan-2-ol;formamide;O-methylhydroxylamine

(2S)-2-[5-(cyclopropylmethoxy)-4-ethyl-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(8-methoxy-3-methyl-1,2-dihydroquinolin-6-yl)propan-2-ol;formamide;O-methylhydroxylamine (PubChem CID 164911209) has the molecular formula C33H40F4N4O5 and a molecular weight of 648.70 g/mol. Its IUPAC name is (2S)-2-[5-(cyclopropylmethoxy)-4-ethyl-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(8-methoxy-3-methyl-1,2-dihydroquinolin-6-yl)propan-2-ol;formamide;O-methylhydroxylamine.

Molecular Properties

Compound Name(2S)-2-[5-(cyclopropylmethoxy)-4-ethyl-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(8-methoxy-3-methyl-1,2-dihydroquinolin-6-yl)propan-2-ol;formamide;O-methylhydroxylamine
PubChem CID164911209
Molecular FormulaC33H40F4N4O5
Molecular Weight648.70 g/mol
Exact Mass648.29
IUPAC Name(2S)-2-[5-(cyclopropylmethoxy)-4-ethyl-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(8-methoxy-3-methyl-1,2-dihydroquinolin-6-yl)propan-2-ol;formamide;O-methylhydroxylamine
SMILESCCc1cc([C@@](O)(Cc2cc3c(c(OC)c2)NCC(C)=C3)C(F)(F)F)nc(-c2ccc(F)cc2)c1OCC1CC1.CON.NC=O
InChIInChI=1S/C31H32F4N2O3.CH5NO.CH3NO/c1-4-21-14-26(37-28(22-7-9-24(32)10-8-22)29(21)40-17-19-5-6-19)30(38,31(33,34)35)15-20-12-23-11-18(2)16-36-27(23)25(13-20)39-3;1-3-2;2-1-3/h7-14,19,36,38H,4-6,15-17H2,1-3H3;2H2,1H3;1H,(H2,2,3)/t30-;;/m0../s1
InChIKeyAJWVRGKFVQKYCC-ARIINYJRSA-N
XLogP5.68
TPSA141.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.70
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[5-(cyclopropylmethoxy)-4-ethyl-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(8-methoxy-3-methyl-1,2-dihydroquinolin-6-yl)propan-2-ol;formamide;O-methylhydroxylamine with MolForge

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Related Compounds

8-methoxy-2,6-dimethylquinoline;N-[3,3,3-trifluoro-2-[7-(4-fluoro-3-methylphenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]formamide
CID 144795485
6-methyl-4H-1,4-benzoxazin-3-one;N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]formamide
CID 144795643
2-[4-cyclopropyl-3-[(Z)-3-iminoprop-1-enyl]-5-methylphenyl]-1-[6-(4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanol;ethene;formamide
CID 156809941
2-[(Z)-2-aminoprop-1-enyl]-6-cyclopropyloxy-4-methylaniline;fluoromethane;N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]formamide
CID 156872491
2-[(Z)-2-aminoprop-1-enyl]-6-cyclopropyloxy-4-methylaniline;N-[3,3,3-trifluoro-2-[3-(fluoromethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]propyl]formamide
CID 156872755
2-[(Z)-2-aminoprop-1-enyl]-6-methoxy-4-methylaniline;2,2-difluoro-3-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]azetidine-1-carbaldehyde
CID 156896096
8-(2,2-difluoroethoxy)-3,6-dimethylquinoline;N-[2-[5-(2,2-difluoroethoxy)-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]-3,3,3-trifluoropropyl]formamide;formamide
CID 164910453
(2S)-2-[4-(aminomethyl)-5-(2,2-difluoroethoxy)-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(methylamino)propan-2-ol;4-amino-3-propoxy-5-(propyliminomethyl)benzaldehyde
CID 164910497
4-[(2,2-difluoroethylamino)methyl]-2-(4-fluorophenyl)-6-[(2S)-1,1,1-trifluoro-2-hydroxy-3-(8-methoxy-3-methylquinolin-6-yl)propan-2-yl]pyridin-3-ol;formamide
CID 164911405
N-[1-[8-(2,2-difluoroethoxy)quinolin-6-yl]ethenyl]-3,3,3-trifluoro-2-[3-fluoro-7-(4-fluorophenyl)-2,3,6,7-tetrahydrofuro[2,3-c]pyridin-5-yl]propan-1-amine;ethane;formamide;methanol
CID 165395563
Ethane;4-[fluoromethyl(hydroxy)amino]-2-(4-fluorophenyl)-6-[1,1,1-trifluoro-3-[1-[3-methoxy-5-methyl-4-(pentan-2-ylideneamino)phenyl]prop-1-enylamino]propan-2-yl]pyridin-3-ol
CID 165395621
6-[[[2-cyclopropyl-2-[(3S)-7-(4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-hydroxyethyl]amino]-hydroxymethyl]-8-methoxy-1H-quinolin-2-one
CID 166672552

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(cyclopropylmethoxy)-4-ethyl-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(8-methoxy-3-methyl-1,2-dihydroquinolin-6-yl)propan-2-ol;formamide;O-methylhydroxylamine?
The IUPAC name of (2S)-2-[5-(cyclopropylmethoxy)-4-ethyl-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(8-methoxy-3-methyl-1,2-dihydroquinolin-6-yl)propan-2-ol;formamide;O-methylhydroxylamine (CID 164911209) is (2S)-2-[5-(cyclopropylmethoxy)-4-ethyl-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(8-methoxy-3-methyl-1,2-dihydroquinolin-6-yl)propan-2-ol;formamide;O-methylhydroxylamine.
What is the SMILES notation for (2S)-2-[5-(cyclopropylmethoxy)-4-ethyl-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(8-methoxy-3-methyl-1,2-dihydroquinolin-6-yl)propan-2-ol;formamide;O-methylhydroxylamine?
The canonical SMILES for (2S)-2-[5-(cyclopropylmethoxy)-4-ethyl-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(8-methoxy-3-methyl-1,2-dihydroquinolin-6-yl)propan-2-ol;formamide;O-methylhydroxylamine is CCc1cc([C@@](O)(Cc2cc3c(c(OC)c2)NCC(C)=C3)C(F)(F)F)nc(-c2ccc(F)cc2)c1OCC1CC1.CON.NC=O.
What is the InChIKey of (2S)-2-[5-(cyclopropylmethoxy)-4-ethyl-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(8-methoxy-3-methyl-1,2-dihydroquinolin-6-yl)propan-2-ol;formamide;O-methylhydroxylamine?
The InChIKey is AJWVRGKFVQKYCC-ARIINYJRSA-N. The full InChI is InChI=1S/C31H32F4N2O3.CH5NO.CH3NO/c1-4-21-14-26(37-28(22-7-9-24(32)10-8-22)29(21)40-17-19-5-6-19)30(38,31(33,34)35)15-20-12-23-11-18(2)16-36-27(23)25(13-20)39-3;1-3-2;2-1-3/h7-14,19,36,38H,4-6,15-17H2,1-3H3;2H2,1H3;1H,(H2,2,3)/t30-;;/m0../s1.
What are the key properties of (2S)-2-[5-(cyclopropylmethoxy)-4-ethyl-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(8-methoxy-3-methyl-1,2-dihydroquinolin-6-yl)propan-2-ol;formamide;O-methylhydroxylamine?
(2S)-2-[5-(cyclopropylmethoxy)-4-ethyl-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(8-methoxy-3-methyl-1,2-dihydroquinolin-6-yl)propan-2-ol;formamide;O-methylhydroxylamine has a molecular weight of 648.70 g/mol, XLogP of 5.68, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(cyclopropylmethoxy)-4-ethyl-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(8-methoxy-3-methyl-1,2-dihydroquinolin-6-yl)propan-2-ol;formamide;O-methylhydroxylamine is sourced from PubChem (CID 164911209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).