[(Z)-[3-[[(2S)-2-[(3R)-3-carbamoyl-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-5-chloro-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium

C31H29ClF4N5O4+ — CID 164910852

About [(Z)-[3-[[(2S)-2-[(3R)-3-carbamoyl-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-5-chloro-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium

[(Z)-[3-[[(2S)-2-[(3R)-3-carbamoyl-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-5-chloro-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium (PubChem CID 164910852) has the molecular formula C31H29ClF4N5O4+ and a molecular weight of 647.05 g/mol. Its IUPAC name is [(Z)-[3-[[(2S)-2-[(3R)-3-carbamoyl-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-5-chloro-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium.

Molecular Properties

• Compound Name: [(Z)-[3-[[(2S)-2-[(3R)-3-carbamoyl-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-5-chloro-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium
• PubChem CID: 164910852
• Molecular Formula: C31H29ClF4N5O4+
• Molecular Weight: 647.05 g/mol
• Exact Mass: 646.18
• IUPAC Name: [(Z)-[3-[[(2S)-2-[(3R)-3-carbamoyl-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-5-chloro-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium
• SMILES: [H]/N=C1\C(Cl)=CC(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C(N)=O)C2CC2)C(F)(F)F)=C\C1=C\[NH2+]C1CC1
• InChI: InChI=1S/C31H28ClF4N5O4/c32-22-10-16(9-17(24(22)37)12-39-20-7-8-20)27(42)40-13-30(44,31(34,35)36)23-11-21-26(25(41-23)15-1-5-19(33)6-2-15)45-14-29(21,28(38)43)18-3-4-18/h1-2,5-6,9-12,18,20,37,39,44H,3-4,7-8,13-14H2,(H2,38,43)(H,40,42)/p+1/b17-12-,37-24-/t29-,30+/m1/s1
• InChIKey: YJQOUSYUDUFUTR-APGLHNMISA-O
• XLogP: 2.97
• TPSA: 155.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.05
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[3-[[(2S)-2-[(3R)-3-carbamoyl-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-5-chloro-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium?

The IUPAC name of [(Z)-[3-[[(2S)-2-[(3R)-3-carbamoyl-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-5-chloro-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium (CID 164910852) is [(Z)-[3-[[(2S)-2-[(3R)-3-carbamoyl-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-5-chloro-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium.

What is the SMILES notation for [(Z)-[3-[[(2S)-2-[(3R)-3-carbamoyl-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-5-chloro-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium?

The canonical SMILES for [(Z)-[3-[[(2S)-2-[(3R)-3-carbamoyl-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-5-chloro-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium is [H]/N=C1\C(Cl)=CC(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C(N)=O)C2CC2)C(F)(F)F)=C\C1=C\[NH2+]C1CC1.

What is the InChIKey of [(Z)-[3-[[(2S)-2-[(3R)-3-carbamoyl-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-5-chloro-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium?

The InChIKey is YJQOUSYUDUFUTR-APGLHNMISA-O. The full InChI is InChI=1S/C31H28ClF4N5O4/c32-22-10-16(9-17(24(22)37)12-39-20-7-8-20)27(42)40-13-30(44,31(34,35)36)23-11-21-26(25(41-23)15-1-5-19(33)6-2-15)45-14-29(21,28(38)43)18-3-4-18/h1-2,5-6,9-12,18,20,37,39,44H,3-4,7-8,13-14H2,(H2,38,43)(H,40,42)/p+1/b17-12-,37-24-/t29-,30+/m1/s1.

What are the key properties of [(Z)-[3-[[(2S)-2-[(3R)-3-carbamoyl-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-5-chloro-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium?

[(Z)-[3-[[(2S)-2-[(3R)-3-carbamoyl-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-5-chloro-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium has a molecular weight of 647.05 g/mol, XLogP of 2.97, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[3-[[(2S)-2-[(3R)-3-carbamoyl-3-cyclopropyl-7-(4-fluorophenyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]-5-chloro-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-cyclopropylazanium is sourced from PubChem (CID 164910852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).