4-amino-N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide

C34H32ClF2N5O4 — CID 164910729

IUPAC4-amino-N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2ccccc2)c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OC[C@]3(C)N)cc(/C=N/C2CC2)c1N
InChIInChI=1S/C34H32ClF2N5O4/c1-33(39)17-46-31-23(33)13-28(42-30(31)22-12-24(35)26(37)14-25(22)36)34(44,20-6-4-3-5-7-20)16-41-32(43)18-10-19(15-40-21-8-9-21)29(38)27(11-18)45-2/h3-7,10-15,21,44H,8-9,16-17,38-39H2,1-2H3,(H,41,43)/b40-15+/t33-,34+/m0/s1
InChIKeyCWGDMFMQXOUYEW-AGNCMCOESA-N
MW648.11 g/mol
LogP5.08
Rot. Bonds9

About 4-amino-N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide

4-amino-N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide (PubChem CID 164910729) has the molecular formula C34H32ClF2N5O4 and a molecular weight of 648.11 g/mol. Its IUPAC name is 4-amino-N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
PubChem CID164910729
Molecular FormulaC34H32ClF2N5O4
Molecular Weight648.11 g/mol
Exact Mass647.21
IUPAC Name4-amino-N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2ccccc2)c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OC[C@]3(C)N)cc(/C=N/C2CC2)c1N
InChIInChI=1S/C34H32ClF2N5O4/c1-33(39)17-46-31-23(33)13-28(42-30(31)22-12-24(35)26(37)14-25(22)36)34(44,20-6-4-3-5-7-20)16-41-32(43)18-10-19(15-40-21-8-9-21)29(38)27(11-18)45-2/h3-7,10-15,21,44H,8-9,16-17,38-39H2,1-2H3,(H,41,43)/b40-15+/t33-,34+/m0/s1
InChIKeyCWGDMFMQXOUYEW-AGNCMCOESA-N
XLogP5.08
TPSA145.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.11
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-amino-N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The IUPAC name of 4-amino-N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide (CID 164910729) is 4-amino-N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The canonical SMILES for 4-amino-N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide is COc1cc(C(=O)NC[C@@](O)(c2ccccc2)c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OC[C@]3(C)N)cc(/C=N/C2CC2)c1N.
What is the InChIKey of 4-amino-N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The InChIKey is CWGDMFMQXOUYEW-AGNCMCOESA-N. The full InChI is InChI=1S/C34H32ClF2N5O4/c1-33(39)17-46-31-23(33)13-28(42-30(31)22-12-24(35)26(37)14-25(22)36)34(44,20-6-4-3-5-7-20)16-41-32(43)18-10-19(15-40-21-8-9-21)29(38)27(11-18)45-2/h3-7,10-15,21,44H,8-9,16-17,38-39H2,1-2H3,(H,41,43)/b40-15+/t33-,34+/m0/s1.
What are the key properties of 4-amino-N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
4-amino-N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide has a molecular weight of 648.11 g/mol, XLogP of 5.08, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2S)-2-[(3R)-3-amino-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxy-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide is sourced from PubChem (CID 164910729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).