N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide

C29H26F4N4O5 — CID 122502915

IUPACN-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)cc2ccc(CO)nc12
InChIInChI=1S/C29H26F4N4O5/c1-27(34)14-42-25-20(27)11-22(37-24(25)15-3-6-18(30)7-4-15)28(40,29(31,32)33)13-35-26(39)17-9-16-5-8-19(12-38)36-23(16)21(10-17)41-2/h3-11,38,40H,12-14,34H2,1-2H3,(H,35,39)/t27-,28-/m1/s1
InChIKeyWRUOCGRQHLCLCR-VSGBNLITSA-N
MW586.54 g/mol
LogP3.68
Rot. Bonds7

About N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide

N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide (PubChem CID 122502915) has the molecular formula C29H26F4N4O5 and a molecular weight of 586.54 g/mol. Its IUPAC name is N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide
PubChem CID122502915
Molecular FormulaC29H26F4N4O5
Molecular Weight586.54 g/mol
Exact Mass586.18
IUPAC NameN-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)cc2ccc(CO)nc12
InChIInChI=1S/C29H26F4N4O5/c1-27(34)14-42-25-20(27)11-22(37-24(25)15-3-6-18(30)7-4-15)28(40,29(31,32)33)13-35-26(39)17-9-16-5-8-19(12-38)36-23(16)21(10-17)41-2/h3-11,38,40H,12-14,34H2,1-2H3,(H,35,39)/t27-,28-/m1/s1
InChIKeyWRUOCGRQHLCLCR-VSGBNLITSA-N
XLogP3.68
TPSA139.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.54
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide?
The IUPAC name of N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide (CID 122502915) is N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide.
What is the SMILES notation for N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide?
The canonical SMILES for N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide is COc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)N)C(F)(F)F)cc2ccc(CO)nc12.
What is the InChIKey of N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide?
The InChIKey is WRUOCGRQHLCLCR-VSGBNLITSA-N. The full InChI is InChI=1S/C29H26F4N4O5/c1-27(34)14-42-25-20(27)11-22(37-24(25)15-3-6-18(30)7-4-15)28(40,29(31,32)33)13-35-26(39)17-9-16-5-8-19(12-38)36-23(16)21(10-17)41-2/h3-11,38,40H,12-14,34H2,1-2H3,(H,35,39)/t27-,28-/m1/s1.
What are the key properties of N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide?
N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide has a molecular weight of 586.54 g/mol, XLogP of 3.68, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(hydroxymethyl)-8-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 122502915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).