(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(9-ethylcarbazol-3-yl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

C35H36ClFN4O — CID 45243923

IUPAC(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(9-ethylcarbazol-3-yl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCCn1c2ccccc2c2cc(CN[C@H]3C[C@@H](C(=O)NCCc4ccccc4F)N(Cc4cccc(Cl)c4)C3)ccc21
InChIInChI=1S/C35H36ClFN4O/c1-2-41-32-13-6-4-11-29(32)30-19-24(14-15-33(30)41)21-39-28-20-34(40(23-28)22-25-8-7-10-27(36)18-25)35(42)38-17-16-26-9-3-5-12-31(26)37/h3-15,18-19,28,34,39H,2,16-17,20-23H2,1H3,(H,38,42)/t28-,34-/m0/s1
InChIKeyPWERZKLIEBIFLT-GVYVVWIYSA-N
MW583.15 g/mol
LogP6.70
Rot. Bonds10

About (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(9-ethylcarbazol-3-yl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(9-ethylcarbazol-3-yl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 45243923) has the molecular formula C35H36ClFN4O and a molecular weight of 583.15 g/mol. Its IUPAC name is (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(9-ethylcarbazol-3-yl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(9-ethylcarbazol-3-yl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID45243923
Molecular FormulaC35H36ClFN4O
Molecular Weight583.15 g/mol
Exact Mass582.26
IUPAC Name(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(9-ethylcarbazol-3-yl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCCn1c2ccccc2c2cc(CN[C@H]3C[C@@H](C(=O)NCCc4ccccc4F)N(Cc4cccc(Cl)c4)C3)ccc21
InChIInChI=1S/C35H36ClFN4O/c1-2-41-32-13-6-4-11-29(32)30-19-24(14-15-33(30)41)21-39-28-20-34(40(23-28)22-25-8-7-10-27(36)18-25)35(42)38-17-16-26-9-3-5-12-31(26)37/h3-15,18-19,28,34,39H,2,16-17,20-23H2,1H3,(H,38,42)/t28-,34-/m0/s1
InChIKeyPWERZKLIEBIFLT-GVYVVWIYSA-N
XLogP6.70
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.15
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 25022539
(2S,4S)-N-ethyl-4-[(9-ethylcarbazol-3-yl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 45488915
(6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),17(22),18,20-tetraene-7,10,13-trione
CID 52941009
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CID 52942903
(3E,6S,9R,12S)-19-chloro-9-cyclohexyl-12-(2-methylpropyl)-6-phenyl-8,11,14,23-tetrazatricyclo[14.7.0.017,22]tricosa-1(16),3,17(22),18,20-pentaene-7,10,13-trione
CID 52948297
(2S)-N-(3-chlorophenyl)-2-[[2-(1-ethyl-2-methylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 162666323
(2S)-N-(3-chlorophenyl)-N-methyl-2-[[2-(2-methyl-1-propan-2-ylindol-3-yl)acetyl]amino]-3-phenylpropanamide
CID 162669495
(2S)-N-(4-chlorophenyl)-2-[[2-(1-ethyl-2-methylindol-3-yl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 162670905
(2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-(2-methyl-1-propan-2-ylindol-3-yl)acetyl]amino]-3-phenylpropanamide
CID 162674715
3-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-fluoroindole-1-carboxamide
CID 57519817

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(9-ethylcarbazol-3-yl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(9-ethylcarbazol-3-yl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide (CID 45243923) is (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(9-ethylcarbazol-3-yl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(9-ethylcarbazol-3-yl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(9-ethylcarbazol-3-yl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide is CCn1c2ccccc2c2cc(CN[C@H]3C[C@@H](C(=O)NCCc4ccccc4F)N(Cc4cccc(Cl)c4)C3)ccc21.
What is the InChIKey of (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(9-ethylcarbazol-3-yl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is PWERZKLIEBIFLT-GVYVVWIYSA-N. The full InChI is InChI=1S/C35H36ClFN4O/c1-2-41-32-13-6-4-11-29(32)30-19-24(14-15-33(30)41)21-39-28-20-34(40(23-28)22-25-8-7-10-27(36)18-25)35(42)38-17-16-26-9-3-5-12-31(26)37/h3-15,18-19,28,34,39H,2,16-17,20-23H2,1H3,(H,38,42)/t28-,34-/m0/s1.
What are the key properties of (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(9-ethylcarbazol-3-yl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(9-ethylcarbazol-3-yl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 583.15 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(9-ethylcarbazol-3-yl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45243923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).