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

C31H33ClFN5O4 — CID 164910558

IUPAC4-amino-N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4cccc(F)c4Cl)n2)OC[C@]3(C)N)C2CC2)cc(/C=N/C2CC2)c1N
InChIInChI=1S/C31H33ClFN5O4/c1-30(35)15-42-28-21(30)12-24(38-27(28)20-4-3-5-22(33)25(20)32)31(40,18-6-7-18)14-37-29(39)16-10-17(13-36-19-8-9-19)26(34)23(11-16)41-2/h3-5,10-13,18-19,40H,6-9,14-15,34-35H2,1-2H3,(H,37,39)/b36-13+/t30-,31+/m0/s1
InChIKeyCCMGBSHXTQQYCN-NEZDDKPZSA-N
MW594.09 g/mol
LogP4.31
Rot. Bonds9

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

4-amino-N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide (PubChem CID 164910558) has the molecular formula C31H33ClFN5O4 and a molecular weight of 594.09 g/mol. Its IUPAC name is 4-amino-N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
PubChem CID164910558
Molecular FormulaC31H33ClFN5O4
Molecular Weight594.09 g/mol
Exact Mass593.22
IUPAC Name4-amino-N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4cccc(F)c4Cl)n2)OC[C@]3(C)N)C2CC2)cc(/C=N/C2CC2)c1N
InChIInChI=1S/C31H33ClFN5O4/c1-30(35)15-42-28-21(30)12-24(38-27(28)20-4-3-5-22(33)25(20)32)31(40,18-6-7-18)14-37-29(39)16-10-17(13-36-19-8-9-19)26(34)23(11-16)41-2/h3-5,10-13,18-19,40H,6-9,14-15,34-35H2,1-2H3,(H,37,39)/b36-13+/t30-,31+/m0/s1
InChIKeyCCMGBSHXTQQYCN-NEZDDKPZSA-N
XLogP4.31
TPSA145.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.09
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-bromo-8-methoxy-2-methylquinoline-6-carboxamide
CID 164911278
N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-8-(difluoromethoxy)-3-methylquinoline-6-carboxamide
CID 164911044
(3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(3-methoxyphenyl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 169233954
N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-bromo-8-methoxyquinoline-6-carboxamide
CID 169241490
(3R)-5-[(1S)-2-[[4-amino-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-7-(2,3-dichlorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 176826482
(3R)-5-[(1S)-2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoyl]amino]-1-(3-fluorophenyl)-1-hydroxyethyl]-7-(2,3-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 176826493
(3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(1-methylimidazol-2-yl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 176826477
(3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-(cyclopropen-1-yl)-1-hydroxyethyl]-3-methyl-7-[2-methyl-5-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridine-3-carboxamide
CID 164911127
N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 167023976
(3R)-5-[(1S)-2-[[4-amino-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-7-(2,4-difluoro-5-methoxyphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 176826506
[2-[(Z)-2-amino-3,3-difluoroprop-1-enyl]-4-[[(2S)-2-[(3R)-3-carbamoyl-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]carbamoyl]-6-methoxyphenyl]azanium
CID 164911017
6-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-methylpyridine-4-carboxamide
CID 169264848

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The IUPAC name of 4-amino-N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide (CID 164910558) is 4-amino-N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The canonical SMILES for 4-amino-N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4cccc(F)c4Cl)n2)OC[C@]3(C)N)C2CC2)cc(/C=N/C2CC2)c1N.
What is the InChIKey of 4-amino-N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
The InChIKey is CCMGBSHXTQQYCN-NEZDDKPZSA-N. The full InChI is InChI=1S/C31H33ClFN5O4/c1-30(35)15-42-28-21(30)12-24(38-27(28)20-4-3-5-22(33)25(20)32)31(40,18-6-7-18)14-37-29(39)16-10-17(13-36-19-8-9-19)26(34)23(11-16)41-2/h3-5,10-13,18-19,40H,6-9,14-15,34-35H2,1-2H3,(H,37,39)/b36-13+/t30-,31+/m0/s1.
What are the key properties of 4-amino-N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?
4-amino-N-[(2S)-2-[(3R)-3-amino-7-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide has a molecular weight of 594.09 g/mol, XLogP of 4.31, 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-(2-chloro-3-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide is sourced from PubChem (CID 164910558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).