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

C30H28ClF4N3O5 — CID 165436691

IUPACN-[(2S)-2-[(3R)-3-amino-7-(3-chloro-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)c(Cl)c4)n2)OC[C@@]3(N)C(F)(F)F)C2CC2)ccc1OC1CC1
InChIInChI=1S/C30H28ClF4N3O5/c1-41-23-11-16(3-9-22(23)43-18-6-7-18)27(39)37-13-28(40,17-4-5-17)24-12-19-26(42-14-29(19,36)30(33,34)35)25(38-24)15-2-8-21(32)20(31)10-15/h2-3,8-12,17-18,40H,4-7,13-14,36H2,1H3,(H,37,39)/t28-,29+/m1/s1
InChIKeyHOWMHBJGLVXBRZ-WDYNHAJCSA-N
MW622.02 g/mol
LogP5.23
Rot. Bonds9

About N-[(2S)-2-[(3R)-3-amino-7-(3-chloro-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-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide (PubChem CID 165436691) has the molecular formula C30H28ClF4N3O5 and a molecular weight of 622.02 g/mol. Its IUPAC name is N-[(2S)-2-[(3R)-3-amino-7-(3-chloro-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-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide
PubChem CID165436691
Molecular FormulaC30H28ClF4N3O5
Molecular Weight622.02 g/mol
Exact Mass621.17
IUPAC NameN-[(2S)-2-[(3R)-3-amino-7-(3-chloro-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)c(Cl)c4)n2)OC[C@@]3(N)C(F)(F)F)C2CC2)ccc1OC1CC1
InChIInChI=1S/C30H28ClF4N3O5/c1-41-23-11-16(3-9-22(23)43-18-6-7-18)27(39)37-13-28(40,17-4-5-17)24-12-19-26(42-14-29(19,36)30(33,34)35)25(38-24)15-2-8-21(32)20(31)10-15/h2-3,8-12,17-18,40H,4-7,13-14,36H2,1H3,(H,37,39)/t28-,29+/m1/s1
InChIKeyHOWMHBJGLVXBRZ-WDYNHAJCSA-N
XLogP5.23
TPSA115.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.02
LogP ≤ 55.23
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-(3-chloro-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-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide (CID 165436691) is N-[(2S)-2-[(3R)-3-amino-7-(3-chloro-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-(3-chloro-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-(3-chloro-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)c(Cl)c4)n2)OC[C@@]3(N)C(F)(F)F)C2CC2)ccc1OC1CC1.
What is the InChIKey of N-[(2S)-2-[(3R)-3-amino-7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide?
The InChIKey is HOWMHBJGLVXBRZ-WDYNHAJCSA-N. The full InChI is InChI=1S/C30H28ClF4N3O5/c1-41-23-11-16(3-9-22(23)43-18-6-7-18)27(39)37-13-28(40,17-4-5-17)24-12-19-26(42-14-29(19,36)30(33,34)35)25(38-24)15-2-8-21(32)20(31)10-15/h2-3,8-12,17-18,40H,4-7,13-14,36H2,1H3,(H,37,39)/t28-,29+/m1/s1.
What are the key properties of N-[(2S)-2-[(3R)-3-amino-7-(3-chloro-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-(3-chloro-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 622.02 g/mol, XLogP of 5.23, 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-(3-chloro-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 165436691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).