N-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-cyclopropyloxyquinoline-6-carboxamide

C34H31FN6O4 — CID 163265793

IUPACN-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-cyclopropyloxyquinoline-6-carboxamide
SMILESC[C@]1(n2ccnn2)COc2c1cc([C@@](O)(CNC(=O)c1cc(OC3CC3)c3ncccc3c1)C1CC1)nc2-c1ccc(F)cc1
InChIInChI=1S/C34H31FN6O4/c1-33(41-14-13-38-40-41)19-44-31-26(33)17-28(39-30(31)20-4-8-24(35)9-5-20)34(43,23-6-7-23)18-37-32(42)22-15-21-3-2-12-36-29(21)27(16-22)45-25-10-11-25/h2-5,8-9,12-17,23,25,43H,6-7,10-11,18-19H2,1H3,(H,37,42)/t33-,34+/m0/s1
InChIKeyHXFLWYIPQOEFEG-SZAHLOSFSA-N
MW606.66 g/mol
LogP4.75
Rot. Bonds9

About N-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-cyclopropyloxyquinoline-6-carboxamide

N-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-cyclopropyloxyquinoline-6-carboxamide (PubChem CID 163265793) has the molecular formula C34H31FN6O4 and a molecular weight of 606.66 g/mol. Its IUPAC name is N-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-cyclopropyloxyquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-cyclopropyloxyquinoline-6-carboxamide
PubChem CID163265793
Molecular FormulaC34H31FN6O4
Molecular Weight606.66 g/mol
Exact Mass606.24
IUPAC NameN-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-cyclopropyloxyquinoline-6-carboxamide
SMILESC[C@]1(n2ccnn2)COc2c1cc([C@@](O)(CNC(=O)c1cc(OC3CC3)c3ncccc3c1)C1CC1)nc2-c1ccc(F)cc1
InChIInChI=1S/C34H31FN6O4/c1-33(41-14-13-38-40-41)19-44-31-26(33)17-28(39-30(31)20-4-8-24(35)9-5-20)34(43,23-6-7-23)18-37-32(42)22-15-21-3-2-12-36-29(21)27(16-22)45-25-10-11-25/h2-5,8-9,12-17,23,25,43H,6-7,10-11,18-19H2,1H3,(H,37,42)/t33-,34+/m0/s1
InChIKeyHXFLWYIPQOEFEG-SZAHLOSFSA-N
XLogP4.75
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.66
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-cyclopropyloxyquinoline-6-carboxamide?
The IUPAC name of N-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-cyclopropyloxyquinoline-6-carboxamide (CID 163265793) is N-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-cyclopropyloxyquinoline-6-carboxamide.
What is the SMILES notation for N-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-cyclopropyloxyquinoline-6-carboxamide?
The canonical SMILES for N-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-cyclopropyloxyquinoline-6-carboxamide is C[C@]1(n2ccnn2)COc2c1cc([C@@](O)(CNC(=O)c1cc(OC3CC3)c3ncccc3c1)C1CC1)nc2-c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-cyclopropyloxyquinoline-6-carboxamide?
The InChIKey is HXFLWYIPQOEFEG-SZAHLOSFSA-N. The full InChI is InChI=1S/C34H31FN6O4/c1-33(41-14-13-38-40-41)19-44-31-26(33)17-28(39-30(31)20-4-8-24(35)9-5-20)34(43,23-6-7-23)18-37-32(42)22-15-21-3-2-12-36-29(21)27(16-22)45-25-10-11-25/h2-5,8-9,12-17,23,25,43H,6-7,10-11,18-19H2,1H3,(H,37,42)/t33-,34+/m0/s1.
What are the key properties of N-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-cyclopropyloxyquinoline-6-carboxamide?
N-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-cyclopropyloxyquinoline-6-carboxamide has a molecular weight of 606.66 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(triazol-1-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-8-cyclopropyloxyquinoline-6-carboxamide is sourced from PubChem (CID 163265793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).