N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-pyridin-3-ylbenzamide

C32H28F4N4O4 — CID 165436686

IUPACN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-pyridin-3-ylbenzamide
SMILESC[C@](O)(CNC(=O)c1ccc(OC2CC2)c(-c2cccnc2)c1)c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@@]2(N)C(F)(F)F
InChIInChI=1S/C32H28F4N4O4/c1-30(42,16-39-29(41)19-6-11-25(44-22-9-10-22)23(13-19)20-3-2-12-38-15-20)26-14-24-28(43-17-31(24,37)32(34,35)36)27(40-26)18-4-7-21(33)8-5-18/h2-8,11-15,22,42H,9-10,16-17,37H2,1H3,(H,39,41)/t30-,31-/m0/s1
InChIKeyQHGGTIIDZHVYHB-CONSDPRKSA-N
MW608.59 g/mol
LogP5.24
Rot. Bonds8

About N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-pyridin-3-ylbenzamide

N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-pyridin-3-ylbenzamide (PubChem CID 165436686) has the molecular formula C32H28F4N4O4 and a molecular weight of 608.59 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-hydroxypropyl]-4-cyclopropyloxy-3-pyridin-3-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-pyridin-3-ylbenzamide
PubChem CID165436686
Molecular FormulaC32H28F4N4O4
Molecular Weight608.59 g/mol
Exact Mass608.20
IUPAC NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-pyridin-3-ylbenzamide
SMILESC[C@](O)(CNC(=O)c1ccc(OC2CC2)c(-c2cccnc2)c1)c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@@]2(N)C(F)(F)F
InChIInChI=1S/C32H28F4N4O4/c1-30(42,16-39-29(41)19-6-11-25(44-22-9-10-22)23(13-19)20-3-2-12-38-15-20)26-14-24-28(43-17-31(24,37)32(34,35)36)27(40-26)18-4-7-21(33)8-5-18/h2-8,11-15,22,42H,9-10,16-17,37H2,1H3,(H,39,41)/t30-,31-/m0/s1
InChIKeyQHGGTIIDZHVYHB-CONSDPRKSA-N
XLogP5.24
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.59
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-pyridin-3-ylbenzamide with MolForge

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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-hydroxypropyl]-4-cyclopropyloxy-3-pyridin-3-ylbenzamide?
The IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-pyridin-3-ylbenzamide (CID 165436686) is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-pyridin-3-ylbenzamide.
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-hydroxypropyl]-4-cyclopropyloxy-3-pyridin-3-ylbenzamide?
The canonical SMILES for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-pyridin-3-ylbenzamide is C[C@](O)(CNC(=O)c1ccc(OC2CC2)c(-c2cccnc2)c1)c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@@]2(N)C(F)(F)F.
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-hydroxypropyl]-4-cyclopropyloxy-3-pyridin-3-ylbenzamide?
The InChIKey is QHGGTIIDZHVYHB-CONSDPRKSA-N. The full InChI is InChI=1S/C32H28F4N4O4/c1-30(42,16-39-29(41)19-6-11-25(44-22-9-10-22)23(13-19)20-3-2-12-38-15-20)26-14-24-28(43-17-31(24,37)32(34,35)36)27(40-26)18-4-7-21(33)8-5-18/h2-8,11-15,22,42H,9-10,16-17,37H2,1H3,(H,39,41)/t30-,31-/m0/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-hydroxypropyl]-4-cyclopropyloxy-3-pyridin-3-ylbenzamide?
N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]-4-cyclopropyloxy-3-pyridin-3-ylbenzamide has a molecular weight of 608.59 g/mol, XLogP of 5.24, 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-hydroxypropyl]-4-cyclopropyloxy-3-pyridin-3-ylbenzamide is sourced from PubChem (CID 165436686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).