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]-8-(2-hydroxyethoxy)quinoline-6-carboxamide

C29H26F4N4O5 — CID 122503107

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]-8-(2-hydroxyethoxy)quinoline-6-carboxamide
SMILESC[C@@]1(N)COc2c1cc([C@](O)(CNC(=O)c1cc(OCCO)c3ncccc3c1)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C29H26F4N4O5/c1-27(34)15-42-25-20(27)13-22(37-24(25)16-4-6-19(30)7-5-16)28(40,29(31,32)33)14-36-26(39)18-11-17-3-2-8-35-23(17)21(12-18)41-10-9-38/h2-8,11-13,38,40H,9-10,14-15,34H2,1H3,(H,36,39)/t27-,28-/m1/s1
InChIKeyXQRSRCVMDVVGFM-VSGBNLITSA-N
MW586.54 g/mol
LogP3.55
Rot. Bonds8

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]-8-(2-hydroxyethoxy)quinoline-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]-8-(2-hydroxyethoxy)quinoline-6-carboxamide (PubChem CID 122503107) 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]-8-(2-hydroxyethoxy)quinoline-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]-8-(2-hydroxyethoxy)quinoline-6-carboxamide
PubChem CID122503107
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]-8-(2-hydroxyethoxy)quinoline-6-carboxamide
SMILESC[C@@]1(N)COc2c1cc([C@](O)(CNC(=O)c1cc(OCCO)c3ncccc3c1)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C29H26F4N4O5/c1-27(34)15-42-25-20(27)13-22(37-24(25)16-4-6-19(30)7-5-16)28(40,29(31,32)33)14-36-26(39)18-11-17-3-2-8-35-23(17)21(12-18)41-10-9-38/h2-8,11-13,38,40H,9-10,14-15,34H2,1H3,(H,36,39)/t27-,28-/m1/s1
InChIKeyXQRSRCVMDVVGFM-VSGBNLITSA-N
XLogP3.55
TPSA139.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.54
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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]-8-(2-hydroxyethoxy)quinoline-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]-8-(2-hydroxyethoxy)quinoline-6-carboxamide (CID 122503107) 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]-8-(2-hydroxyethoxy)quinoline-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]-8-(2-hydroxyethoxy)quinoline-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]-8-(2-hydroxyethoxy)quinoline-6-carboxamide is C[C@@]1(N)COc2c1cc([C@](O)(CNC(=O)c1cc(OCCO)c3ncccc3c1)C(F)(F)F)nc2-c1ccc(F)cc1.
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]-8-(2-hydroxyethoxy)quinoline-6-carboxamide?
The InChIKey is XQRSRCVMDVVGFM-VSGBNLITSA-N. The full InChI is InChI=1S/C29H26F4N4O5/c1-27(34)15-42-25-20(27)13-22(37-24(25)16-4-6-19(30)7-5-16)28(40,29(31,32)33)14-36-26(39)18-11-17-3-2-8-35-23(17)21(12-18)41-10-9-38/h2-8,11-13,38,40H,9-10,14-15,34H2,1H3,(H,36,39)/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]-8-(2-hydroxyethoxy)quinoline-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]-8-(2-hydroxyethoxy)quinoline-6-carboxamide has a molecular weight of 586.54 g/mol, XLogP of 3.55, 8 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]-8-(2-hydroxyethoxy)quinoline-6-carboxamide is sourced from PubChem (CID 122503107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).