(2R,3S,4R)-3-amino-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-N-(6-chloro-3-pyridinyl)-4-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide

C27H27Cl3F2N4O — CID 88958648

IUPAC(2R,3S,4R)-3-amino-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-N-(6-chloro-3-pyridinyl)-4-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide
SMILESCC(C)(C)C[C@@H]1CN(C(=O)Nc2ccc(Cl)nc2)[C@H](c2cccc(Cl)c2F)[C@@]1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C27H27Cl3F2N4O/c1-26(2,3)12-15-14-36(25(37)35-17-8-10-22(30)34-13-17)24(18-5-4-6-20(29)23(18)32)27(15,33)19-9-7-16(28)11-21(19)31/h4-11,13,15,24H,12,14,33H2,1-3H3,(H,35,37)/t15-,24-,27+/m1/s1
InChIKeyWDDXVJAANMJPBC-SOTSVMSQSA-N
MW567.90 g/mol
LogP7.82
Rot. Bonds4

About (2R,3S,4R)-3-amino-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-N-(6-chloro-3-pyridinyl)-4-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide

(2R,3S,4R)-3-amino-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-N-(6-chloro-3-pyridinyl)-4-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide (PubChem CID 88958648) has the molecular formula C27H27Cl3F2N4O and a molecular weight of 567.90 g/mol. Its IUPAC name is (2R,3S,4R)-3-amino-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-N-(6-chloro-3-pyridinyl)-4-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R)-3-amino-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-N-(6-chloro-3-pyridinyl)-4-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide
PubChem CID88958648
Molecular FormulaC27H27Cl3F2N4O
Molecular Weight567.90 g/mol
Exact Mass566.12
IUPAC Name(2R,3S,4R)-3-amino-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-N-(6-chloro-3-pyridinyl)-4-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide
SMILESCC(C)(C)C[C@@H]1CN(C(=O)Nc2ccc(Cl)nc2)[C@H](c2cccc(Cl)c2F)[C@@]1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C27H27Cl3F2N4O/c1-26(2,3)12-15-14-36(25(37)35-17-8-10-22(30)34-13-17)24(18-5-4-6-20(29)23(18)32)27(15,33)19-9-7-16(28)11-21(19)31/h4-11,13,15,24H,12,14,33H2,1-3H3,(H,35,37)/t15-,24-,27+/m1/s1
InChIKeyWDDXVJAANMJPBC-SOTSVMSQSA-N
XLogP7.82
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.90
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-amino-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-N-(6-chloro-3-pyridinyl)-4-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R,3S,4R)-3-amino-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-N-(6-chloro-3-pyridinyl)-4-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide (CID 88958648) is (2R,3S,4R)-3-amino-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-N-(6-chloro-3-pyridinyl)-4-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R,3S,4R)-3-amino-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-N-(6-chloro-3-pyridinyl)-4-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R,3S,4R)-3-amino-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-N-(6-chloro-3-pyridinyl)-4-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide is CC(C)(C)C[C@@H]1CN(C(=O)Nc2ccc(Cl)nc2)[C@H](c2cccc(Cl)c2F)[C@@]1(N)c1ccc(Cl)cc1F.
What is the InChIKey of (2R,3S,4R)-3-amino-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-N-(6-chloro-3-pyridinyl)-4-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide?
The InChIKey is WDDXVJAANMJPBC-SOTSVMSQSA-N. The full InChI is InChI=1S/C27H27Cl3F2N4O/c1-26(2,3)12-15-14-36(25(37)35-17-8-10-22(30)34-13-17)24(18-5-4-6-20(29)23(18)32)27(15,33)19-9-7-16(28)11-21(19)31/h4-11,13,15,24H,12,14,33H2,1-3H3,(H,35,37)/t15-,24-,27+/m1/s1.
What are the key properties of (2R,3S,4R)-3-amino-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-N-(6-chloro-3-pyridinyl)-4-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide?
(2R,3S,4R)-3-amino-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-N-(6-chloro-3-pyridinyl)-4-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide has a molecular weight of 567.90 g/mol, XLogP of 7.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-amino-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-N-(6-chloro-3-pyridinyl)-4-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 88958648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).