cyclopropyl-[(Z)-[3-[[(2R)-2-[(3R)-7-(3,4-difluoro-2-methylphenyl)-3-methyl-3-(methylcarbamoyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]azanium

C31H34F2N5O5+ — CID 169241354

About cyclopropyl-[(Z)-[3-[[(2R)-2-[(3R)-7-(3,4-difluoro-2-methylphenyl)-3-methyl-3-(methylcarbamoyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]azanium

cyclopropyl-[(Z)-[3-[[(2R)-2-[(3R)-7-(3,4-difluoro-2-methylphenyl)-3-methyl-3-(methylcarbamoyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]azanium (PubChem CID 169241354) has the molecular formula C31H34F2N5O5+ and a molecular weight of 594.64 g/mol. Its IUPAC name is cyclopropyl-[(Z)-[3-[[(2R)-2-[(3R)-7-(3,4-difluoro-2-methylphenyl)-3-methyl-3-(methylcarbamoyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]azanium.

Molecular Properties

• Compound Name: cyclopropyl-[(Z)-[3-[[(2R)-2-[(3R)-7-(3,4-difluoro-2-methylphenyl)-3-methyl-3-(methylcarbamoyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]azanium
• PubChem CID: 169241354
• Molecular Formula: C31H34F2N5O5+
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.25
• IUPAC Name: cyclopropyl-[(Z)-[3-[[(2R)-2-[(3R)-7-(3,4-difluoro-2-methylphenyl)-3-methyl-3-(methylcarbamoyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]azanium
• SMILES: [H]/N=C1\C(OC)=CC(C(=O)NC[C@@H](O)c2cc3c(c(-c4ccc(F)c(F)c4C)n2)OC[C@]3(C)C(=O)NC)=C\C1=C\[NH2+]C1CC1
• InChI: InChI=1S/C31H33F2N5O5/c1-15-19(7-8-21(32)25(15)33)27-28-20(31(2,14-43-28)30(41)35-3)11-22(38-27)23(39)13-37-29(40)16-9-17(12-36-18-5-6-18)26(34)24(10-16)42-4/h7-12,18,23,34,36,39H,5-6,13-14H2,1-4H3,(H,35,41)(H,37,40)/p+1/b17-12-,34-26-/t23-,31+/m1/s1
• InChIKey: JRQRLFUVAWQZJR-SIEKMUOTSA-O
• XLogP: 1.98
• TPSA: 150.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(Z)-[3-[[(2R)-2-[(3R)-7-(3,4-difluoro-2-methylphenyl)-3-methyl-3-(methylcarbamoyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]azanium?

The IUPAC name of cyclopropyl-[(Z)-[3-[[(2R)-2-[(3R)-7-(3,4-difluoro-2-methylphenyl)-3-methyl-3-(methylcarbamoyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]azanium (CID 169241354) is cyclopropyl-[(Z)-[3-[[(2R)-2-[(3R)-7-(3,4-difluoro-2-methylphenyl)-3-methyl-3-(methylcarbamoyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]azanium.

What is the SMILES notation for cyclopropyl-[(Z)-[3-[[(2R)-2-[(3R)-7-(3,4-difluoro-2-methylphenyl)-3-methyl-3-(methylcarbamoyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]azanium?

The canonical SMILES for cyclopropyl-[(Z)-[3-[[(2R)-2-[(3R)-7-(3,4-difluoro-2-methylphenyl)-3-methyl-3-(methylcarbamoyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]azanium is [H]/N=C1\C(OC)=CC(C(=O)NC[C@@H](O)c2cc3c(c(-c4ccc(F)c(F)c4C)n2)OC[C@]3(C)C(=O)NC)=C\C1=C\[NH2+]C1CC1.

What is the InChIKey of cyclopropyl-[(Z)-[3-[[(2R)-2-[(3R)-7-(3,4-difluoro-2-methylphenyl)-3-methyl-3-(methylcarbamoyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]azanium?

The InChIKey is JRQRLFUVAWQZJR-SIEKMUOTSA-O. The full InChI is InChI=1S/C31H33F2N5O5/c1-15-19(7-8-21(32)25(15)33)27-28-20(31(2,14-43-28)30(41)35-3)11-22(38-27)23(39)13-37-29(40)16-9-17(12-36-18-5-6-18)26(34)24(10-16)42-4/h7-12,18,23,34,36,39H,5-6,13-14H2,1-4H3,(H,35,41)(H,37,40)/p+1/b17-12-,34-26-/t23-,31+/m1/s1.

What are the key properties of cyclopropyl-[(Z)-[3-[[(2R)-2-[(3R)-7-(3,4-difluoro-2-methylphenyl)-3-methyl-3-(methylcarbamoyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]azanium?

cyclopropyl-[(Z)-[3-[[(2R)-2-[(3R)-7-(3,4-difluoro-2-methylphenyl)-3-methyl-3-(methylcarbamoyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]azanium has a molecular weight of 594.64 g/mol, XLogP of 1.98, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[(Z)-[3-[[(2R)-2-[(3R)-7-(3,4-difluoro-2-methylphenyl)-3-methyl-3-(methylcarbamoyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxyethyl]carbamoyl]-6-imino-5-methoxycyclohexa-2,4-dien-1-ylidene]methyl]azanium is sourced from PubChem (CID 169241354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).