(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[5-(2-hydroxyethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide

C28H31Cl2F2N5O2 — CID 70236781

IUPAC(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[5-(2-hydroxyethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2cnc(CCO)cn2)[C@H](c2cccc(Cl)c2F)[C@@]1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C28H31Cl2F2N5O2/c1-27(2,3)12-21-28(33,18-8-7-15(29)11-20(18)31)23(17-5-4-6-19(30)24(17)32)25(36-21)26(39)37-22-14-34-16(9-10-38)13-35-22/h4-8,11,13-14,21,23,25,36,38H,9-10,12,33H2,1-3H3,(H,35,37,39)/t21-,23-,25+,28+/m0/s1
InChIKeyCZPMUTJSSDPVLM-GUAPPOABSA-N
MW578.49 g/mol
LogP4.95
Rot. Bonds7

About (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[5-(2-hydroxyethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[5-(2-hydroxyethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 70236781) has the molecular formula C28H31Cl2F2N5O2 and a molecular weight of 578.49 g/mol. Its IUPAC name is (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[5-(2-hydroxyethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[5-(2-hydroxyethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide
PubChem CID70236781
Molecular FormulaC28H31Cl2F2N5O2
Molecular Weight578.49 g/mol
Exact Mass577.18
IUPAC Name(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[5-(2-hydroxyethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2cnc(CCO)cn2)[C@H](c2cccc(Cl)c2F)[C@@]1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C28H31Cl2F2N5O2/c1-27(2,3)12-21-28(33,18-8-7-15(29)11-20(18)31)23(17-5-4-6-19(30)24(17)32)25(36-21)26(39)37-22-14-34-16(9-10-38)13-35-22/h4-8,11,13-14,21,23,25,36,38H,9-10,12,33H2,1-3H3,(H,35,37,39)/t21-,23-,25+,28+/m0/s1
InChIKeyCZPMUTJSSDPVLM-GUAPPOABSA-N
XLogP4.95
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.49
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[5-(2-hydroxyethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-(2,4,5-trimethylphenyl)pyrrolidine-2-carboxamide
CID 123845157
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[2-(dimethylamino)ethyl]phenyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 123884660
4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-(trifluoromethyl)benzoic acid
CID 123891203
methyl 5-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]furan-2-carboxylate
CID 77445534
3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
CID 123662006
methyl 6-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]pyridine-3-carboxylate
CID 53358817
(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(6-chloropyridazin-3-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249502
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylbutyl)-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide
CID 123613312
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 77445583
6-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide
CID 59249641
4-[[(2R,3R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 126969373
4-[[(2R,3S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 140681907

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[5-(2-hydroxyethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[5-(2-hydroxyethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide (CID 70236781) is (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[5-(2-hydroxyethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[5-(2-hydroxyethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[5-(2-hydroxyethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2cnc(CCO)cn2)[C@H](c2cccc(Cl)c2F)[C@@]1(N)c1ccc(Cl)cc1F.
What is the InChIKey of (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[5-(2-hydroxyethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is CZPMUTJSSDPVLM-GUAPPOABSA-N. The full InChI is InChI=1S/C28H31Cl2F2N5O2/c1-27(2,3)12-21-28(33,18-8-7-15(29)11-20(18)31)23(17-5-4-6-19(30)24(17)32)25(36-21)26(39)37-22-14-34-16(9-10-38)13-35-22/h4-8,11,13-14,21,23,25,36,38H,9-10,12,33H2,1-3H3,(H,35,37,39)/t21-,23-,25+,28+/m0/s1.
What are the key properties of (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[5-(2-hydroxyethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide?
(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[5-(2-hydroxyethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 578.49 g/mol, XLogP of 4.95, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[5-(2-hydroxyethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70236781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).