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

C33H35Cl2F2N5O3 — CID 59249641

IUPAC6-[[(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
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)NC(C)(C)CO)cn2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C33H35Cl2F2N5O3/c1-31(2,3)14-24-33(16-38,21-11-10-19(34)13-23(21)36)26(20-7-6-8-22(35)27(20)37)28(40-24)30(45)41-25-12-9-18(15-39-25)29(44)42-32(4,5)17-43/h6-13,15,24,26,28,40,43H,14,17H2,1-5H3,(H,42,44)(H,39,41,45)/t24-,26-,28+,33-/m0/s1
InChIKeySVMSQPHOOYNMSY-VOHRNYCNSA-N
MW658.58 g/mol
LogP6.13
Rot. Bonds8

About 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

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 (PubChem CID 59249641) has the molecular formula C33H35Cl2F2N5O3 and a molecular weight of 658.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[(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
PubChem CID59249641
Molecular FormulaC33H35Cl2F2N5O3
Molecular Weight658.58 g/mol
Exact Mass657.21
IUPAC Name6-[[(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
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)NC(C)(C)CO)cn2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C33H35Cl2F2N5O3/c1-31(2,3)14-24-33(16-38,21-11-10-19(34)13-23(21)36)26(20-7-6-8-22(35)27(20)37)28(40-24)30(45)41-25-12-9-18(15-39-25)29(44)42-32(4,5)17-43/h6-13,15,24,26,28,40,43H,14,17H2,1-5H3,(H,42,44)(H,39,41,45)/t24-,26-,28+,33-/m0/s1
InChIKeySVMSQPHOOYNMSY-VOHRNYCNSA-N
XLogP6.13
TPSA127.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.58
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)NC(C)(C)CO)cn2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of 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?
The InChIKey is SVMSQPHOOYNMSY-VOHRNYCNSA-N. The full InChI is InChI=1S/C33H35Cl2F2N5O3/c1-31(2,3)14-24-33(16-38,21-11-10-19(34)13-23(21)36)26(20-7-6-8-22(35)27(20)37)28(40-24)30(45)41-25-12-9-18(15-39-25)29(44)42-32(4,5)17-43/h6-13,15,24,26,28,40,43H,14,17H2,1-5H3,(H,42,44)(H,39,41,45)/t24-,26-,28+,33-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 658.58 g/mol, XLogP of 6.13, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59249641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).