N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-cyclopropyloxy-2-methylquinoline-6-carboxamide

C33H30F4N4O4 — CID 165436721

IUPACN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-cyclopropyloxy-2-methylquinoline-6-carboxamide
SMILESCc1ccc2cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(F)cc5)n3)OC[C@@]4(N)C(F)(F)F)C3CC3)cc(OC3CC3)c2n1
InChIInChI=1S/C33H30F4N4O4/c1-17-2-3-19-12-20(13-25(27(19)40-17)45-23-10-11-23)30(42)39-15-31(43,21-6-7-21)26-14-24-29(44-16-32(24,38)33(35,36)37)28(41-26)18-4-8-22(34)9-5-18/h2-5,8-9,12-14,21,23,43H,6-7,10-11,15-16,38H2,1H3,(H,39,42)/t31-,32+/m1/s1
InChIKeyOKMZKJIPPNSUFJ-ZWXJPIIXSA-N
MW622.62 g/mol
LogP5.42
Rot. Bonds8

About N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-cyclopropyloxy-2-methylquinoline-6-carboxamide

N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-cyclopropyloxy-2-methylquinoline-6-carboxamide (PubChem CID 165436721) has the molecular formula C33H30F4N4O4 and a molecular weight of 622.62 g/mol. Its IUPAC name is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-cyclopropyloxy-2-methylquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-cyclopropyloxy-2-methylquinoline-6-carboxamide
PubChem CID165436721
Molecular FormulaC33H30F4N4O4
Molecular Weight622.62 g/mol
Exact Mass622.22
IUPAC NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-cyclopropyloxy-2-methylquinoline-6-carboxamide
SMILESCc1ccc2cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(F)cc5)n3)OC[C@@]4(N)C(F)(F)F)C3CC3)cc(OC3CC3)c2n1
InChIInChI=1S/C33H30F4N4O4/c1-17-2-3-19-12-20(13-25(27(19)40-17)45-23-10-11-23)30(42)39-15-31(43,21-6-7-21)26-14-24-29(44-16-32(24,38)33(35,36)37)28(41-26)18-4-8-22(34)9-5-18/h2-5,8-9,12-14,21,23,43H,6-7,10-11,15-16,38H2,1H3,(H,39,42)/t31-,32+/m1/s1
InChIKeyOKMZKJIPPNSUFJ-ZWXJPIIXSA-N
XLogP5.42
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.62
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-cyclopropyloxy-2-methylquinoline-6-carboxamide?
The IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-cyclopropyloxy-2-methylquinoline-6-carboxamide (CID 165436721) is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-cyclopropyloxy-2-methylquinoline-6-carboxamide.
What is the SMILES notation for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-cyclopropyloxy-2-methylquinoline-6-carboxamide?
The canonical SMILES for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-cyclopropyloxy-2-methylquinoline-6-carboxamide is Cc1ccc2cc(C(=O)NC[C@](O)(c3cc4c(c(-c5ccc(F)cc5)n3)OC[C@@]4(N)C(F)(F)F)C3CC3)cc(OC3CC3)c2n1.
What is the InChIKey of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-cyclopropyloxy-2-methylquinoline-6-carboxamide?
The InChIKey is OKMZKJIPPNSUFJ-ZWXJPIIXSA-N. The full InChI is InChI=1S/C33H30F4N4O4/c1-17-2-3-19-12-20(13-25(27(19)40-17)45-23-10-11-23)30(42)39-15-31(43,21-6-7-21)26-14-24-29(44-16-32(24,38)33(35,36)37)28(41-26)18-4-8-22(34)9-5-18/h2-5,8-9,12-14,21,23,43H,6-7,10-11,15-16,38H2,1H3,(H,39,42)/t31-,32+/m1/s1.
What are the key properties of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-cyclopropyloxy-2-methylquinoline-6-carboxamide?
N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-cyclopropyloxy-2-methylquinoline-6-carboxamide has a molecular weight of 622.62 g/mol, XLogP of 5.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-cyclopropyloxy-2-methylquinoline-6-carboxamide is sourced from PubChem (CID 165436721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).