methyl 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-fluorobenzoate

C30H27Cl2F3N4O3 — CID 52932998

IUPACmethyl 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ncc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(F)c1
InChIInChI=1S/C30H27Cl2F3N4O3/c1-29(2,3)12-22-30(14-36,26-20(34)11-16(31)13-37-26)23(17-6-5-7-18(32)24(17)35)25(39-22)27(40)38-21-9-8-15(10-19(21)33)28(41)42-4/h5-11,13,22-23,25,39H,12H2,1-4H3,(H,38,40)/t22-,23-,25+,30-/m0/s1
InChIKeyISSLHDAYKORCOQ-UYJRMYGWSA-N
MW619.47 g/mol
LogP6.55
Rot. Bonds6

About methyl 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-fluorobenzoate

methyl 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-fluorobenzoate (PubChem CID 52932998) has the molecular formula C30H27Cl2F3N4O3 and a molecular weight of 619.47 g/mol. Its IUPAC name is methyl 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-fluorobenzoate
PubChem CID52932998
Molecular FormulaC30H27Cl2F3N4O3
Molecular Weight619.47 g/mol
Exact Mass618.14
IUPAC Namemethyl 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ncc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(F)c1
InChIInChI=1S/C30H27Cl2F3N4O3/c1-29(2,3)12-22-30(14-36,26-20(34)11-16(31)13-37-26)23(17-6-5-7-18(32)24(17)35)25(39-22)27(40)38-21-9-8-15(10-19(21)33)28(41)42-4/h5-11,13,22-23,25,39H,12H2,1-4H3,(H,38,40)/t22-,23-,25+,30-/m0/s1
InChIKeyISSLHDAYKORCOQ-UYJRMYGWSA-N
XLogP6.55
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.47
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-fluorobenzoate?
The IUPAC name of methyl 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-fluorobenzoate (CID 52932998) is methyl 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-fluorobenzoate is COC(=O)c1ccc(NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ncc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(F)c1.
What is the InChIKey of methyl 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-fluorobenzoate?
The InChIKey is ISSLHDAYKORCOQ-UYJRMYGWSA-N. The full InChI is InChI=1S/C30H27Cl2F3N4O3/c1-29(2,3)12-22-30(14-36,26-20(34)11-16(31)13-37-26)23(17-6-5-7-18(32)24(17)35)25(39-22)27(40)38-21-9-8-15(10-19(21)33)28(41)42-4/h5-11,13,22-23,25,39H,12H2,1-4H3,(H,38,40)/t22-,23-,25+,30-/m0/s1.
What are the key properties of methyl 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-fluorobenzoate?
methyl 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-fluorobenzoate has a molecular weight of 619.47 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-fluorobenzoate is sourced from PubChem (CID 52932998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).