N-[2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide

C33H30F4N4O5 — CID 167023909

IUPACN-[2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(n2ccnc2)C(F)(F)F)C2CC2)ccc1OC1CC1
InChIInChI=1S/C33H30F4N4O5/c1-44-26-14-20(4-11-25(26)46-23-9-10-23)30(42)39-16-31(43,21-5-6-21)27-15-24-29(28(40-27)19-2-7-22(34)8-3-19)45-17-32(24,33(35,36)37)41-13-12-38-18-41/h2-4,7-8,11-15,18,21,23,43H,5-6,9-10,16-17H2,1H3,(H,39,42)/t31?,32-/m0/s1
InChIKeyNFCQBOMATZYSLD-JYUUXGOASA-N
MW638.62 g/mol
LogP5.36
Rot. Bonds10

About N-[2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide

N-[2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide (PubChem CID 167023909) has the molecular formula C33H30F4N4O5 and a molecular weight of 638.62 g/mol. Its IUPAC name is N-[2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide
PubChem CID167023909
Molecular FormulaC33H30F4N4O5
Molecular Weight638.62 g/mol
Exact Mass638.22
IUPAC NameN-[2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(n2ccnc2)C(F)(F)F)C2CC2)ccc1OC1CC1
InChIInChI=1S/C33H30F4N4O5/c1-44-26-14-20(4-11-25(26)46-23-9-10-23)30(42)39-16-31(43,21-5-6-21)27-15-24-29(28(40-27)19-2-7-22(34)8-3-19)45-17-32(24,33(35,36)37)41-13-12-38-18-41/h2-4,7-8,11-15,18,21,23,43H,5-6,9-10,16-17H2,1H3,(H,39,42)/t31?,32-/m0/s1
InChIKeyNFCQBOMATZYSLD-JYUUXGOASA-N
XLogP5.36
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.62
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide?
The IUPAC name of N-[2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide (CID 167023909) is N-[2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide.
What is the SMILES notation for N-[2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide?
The canonical SMILES for N-[2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(n2ccnc2)C(F)(F)F)C2CC2)ccc1OC1CC1.
What is the InChIKey of N-[2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide?
The InChIKey is NFCQBOMATZYSLD-JYUUXGOASA-N. The full InChI is InChI=1S/C33H30F4N4O5/c1-44-26-14-20(4-11-25(26)46-23-9-10-23)30(42)39-16-31(43,21-5-6-21)27-15-24-29(28(40-27)19-2-7-22(34)8-3-19)45-17-32(24,33(35,36)37)41-13-12-38-18-41/h2-4,7-8,11-15,18,21,23,43H,5-6,9-10,16-17H2,1H3,(H,39,42)/t31?,32-/m0/s1.
What are the key properties of N-[2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide?
N-[2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide has a molecular weight of 638.62 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-2-[(3R)-7-(4-fluorophenyl)-3-imidazol-1-yl-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide is sourced from PubChem (CID 167023909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).