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

C30H29F4N3O5 — CID 158470136

IUPACN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C2CC2)ccc1OC1CC1
InChIInChI=1S/C30H29F4N3O5/c1-40-23-12-17(4-11-22(23)42-20-9-10-20)27(38)36-14-28(39,18-5-6-18)24-13-21-26(41-15-29(21,35)30(32,33)34)25(37-24)16-2-7-19(31)8-3-16/h2-4,7-8,11-13,18,20,39H,5-6,9-10,14-15,35H2,1H3,(H,36,38)/t28-,29+/m1/s1
InChIKeyHGGDAVPQIANWEH-WDYNHAJCSA-N
MW587.57 g/mol
LogP4.57
Rot. Bonds9

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

N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide (PubChem CID 158470136) has the molecular formula C30H29F4N3O5 and a molecular weight of 587.57 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]-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]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide
PubChem CID158470136
Molecular FormulaC30H29F4N3O5
Molecular Weight587.57 g/mol
Exact Mass587.20
IUPAC NameN-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C2CC2)ccc1OC1CC1
InChIInChI=1S/C30H29F4N3O5/c1-40-23-12-17(4-11-22(23)42-20-9-10-20)27(38)36-14-28(39,18-5-6-18)24-13-21-26(41-15-29(21,35)30(32,33)34)25(37-24)16-2-7-19(31)8-3-16/h2-4,7-8,11-13,18,20,39H,5-6,9-10,14-15,35H2,1H3,(H,36,38)/t28-,29+/m1/s1
InChIKeyHGGDAVPQIANWEH-WDYNHAJCSA-N
XLogP4.57
TPSA115.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.57
LogP ≤ 54.57
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-cyclopropyl-2-hydroxyethyl]-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]-2-cyclopropyl-2-hydroxyethyl]-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]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide (CID 158470136) is N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-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]-2-cyclopropyl-2-hydroxyethyl]-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]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(N)C(F)(F)F)C2CC2)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]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide?
The InChIKey is HGGDAVPQIANWEH-WDYNHAJCSA-N. The full InChI is InChI=1S/C30H29F4N3O5/c1-40-23-12-17(4-11-22(23)42-20-9-10-20)27(38)36-14-28(39,18-5-6-18)24-13-21-26(41-15-29(21,35)30(32,33)34)25(37-24)16-2-7-19(31)8-3-16/h2-4,7-8,11-13,18,20,39H,5-6,9-10,14-15,35H2,1H3,(H,36,38)/t28-,29+/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]-4-cyclopropyloxy-3-methoxybenzamide?
N-[(2S)-2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide has a molecular weight of 587.57 g/mol, XLogP of 4.57, 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]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide is sourced from PubChem (CID 158470136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).