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

C28H26F5N3O5 — CID 165436683

IUPACN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3-fluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@@](O)(CF)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)ccc1OC1CC1
InChIInChI=1S/C28H26F5N3O5/c1-39-21-10-16(4-9-20(21)41-18-7-8-18)25(37)35-13-26(38,12-29)22-11-19-24(40-14-27(19,34)28(31,32)33)23(36-22)15-2-5-17(30)6-3-15/h2-6,9-11,18,38H,7-8,12-14,34H2,1H3,(H,35,37)/t26-,27-/m0/s1
InChIKeyGGGWNLWLGSGNOH-SVBPBHIXSA-N
MW579.52 g/mol
LogP4.13
Rot. Bonds9

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

N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3-fluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide (PubChem CID 165436683) has the molecular formula C28H26F5N3O5 and a molecular weight of 579.52 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]-3-fluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3-fluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
PubChem CID165436683
Molecular FormulaC28H26F5N3O5
Molecular Weight579.52 g/mol
Exact Mass579.18
IUPAC NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3-fluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@@](O)(CF)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)ccc1OC1CC1
InChIInChI=1S/C28H26F5N3O5/c1-39-21-10-16(4-9-20(21)41-18-7-8-18)25(37)35-13-26(38,12-29)22-11-19-24(40-14-27(19,34)28(31,32)33)23(36-22)15-2-5-17(30)6-3-15/h2-6,9-11,18,38H,7-8,12-14,34H2,1H3,(H,35,37)/t26-,27-/m0/s1
InChIKeyGGGWNLWLGSGNOH-SVBPBHIXSA-N
XLogP4.13
TPSA115.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.52
LogP ≤ 54.13
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]-3-fluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide 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]-3-fluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
The IUPAC name of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3-fluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide (CID 165436683) is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3-fluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide.
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]-3-fluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
The canonical SMILES for N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3-fluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide is COc1cc(C(=O)NC[C@@](O)(CF)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)ccc1OC1CC1.
What is the InChIKey of N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3-fluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
The InChIKey is GGGWNLWLGSGNOH-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H26F5N3O5/c1-39-21-10-16(4-9-20(21)41-18-7-8-18)25(37)35-13-26(38,12-29)22-11-19-24(40-14-27(19,34)28(31,32)33)23(36-22)15-2-5-17(30)6-3-15/h2-6,9-11,18,38H,7-8,12-14,34H2,1H3,(H,35,37)/t26-,27-/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]-3-fluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide?
N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3-fluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide has a molecular weight of 579.52 g/mol, XLogP of 4.13, 9 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]-3-fluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide is sourced from PubChem (CID 165436683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).