(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2-fluorophenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C25H26ClFN4O — CID 118755285

IUPAC(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2-fluorophenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccccc2F)CN1Cc1ccccc1Cl
InChIInChI=1S/C25H26ClFN4O/c26-22-9-3-1-8-20(22)16-31-17-21(29-15-19-7-2-4-10-23(19)27)12-24(31)25(32)30-14-18-6-5-11-28-13-18/h1-11,13,21,24,29H,12,14-17H2,(H,30,32)/t21-,24-/m0/s1
InChIKeyGCFZZJGUTBNEQP-URXFXBBRSA-N
MW452.96 g/mol
LogP3.92
Rot. Bonds8

About (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2-fluorophenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2-fluorophenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 118755285) has the molecular formula C25H26ClFN4O and a molecular weight of 452.96 g/mol. Its IUPAC name is (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2-fluorophenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2-fluorophenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID118755285
Molecular FormulaC25H26ClFN4O
Molecular Weight452.96 g/mol
Exact Mass452.18
IUPAC Name(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2-fluorophenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccccc2F)CN1Cc1ccccc1Cl
InChIInChI=1S/C25H26ClFN4O/c26-22-9-3-1-8-20(22)16-31-17-21(29-15-19-7-2-4-10-23(19)27)12-24(31)25(32)30-14-18-6-5-11-28-13-18/h1-11,13,21,24,29H,12,14-17H2,(H,30,32)/t21-,24-/m0/s1
InChIKeyGCFZZJGUTBNEQP-URXFXBBRSA-N
XLogP3.92
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(4-fluorobenzyl)-3-phenyl-2-(1H-pyrrol-1-yl)propanamide
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2-[(chloroacetyl)(4-fluorophenyl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide
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4-(3-(2-chlorophenyl)propanamido)-N,N-diisopropyl-3-phenyl-2-(pyridin-3-yl)butanamide
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CID 25189693
N-[(2-chloro-6-fluorophenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 25189694
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N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pyridin-4-ylacetamide
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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2-fluorophenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2-fluorophenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 118755285) is (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2-fluorophenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2-fluorophenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2-fluorophenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccccc2F)CN1Cc1ccccc1Cl.
What is the InChIKey of (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2-fluorophenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is GCFZZJGUTBNEQP-URXFXBBRSA-N. The full InChI is InChI=1S/C25H26ClFN4O/c26-22-9-3-1-8-20(22)16-31-17-21(29-15-19-7-2-4-10-23(19)27)12-24(31)25(32)30-14-18-6-5-11-28-13-18/h1-11,13,21,24,29H,12,14-17H2,(H,30,32)/t21-,24-/m0/s1.
What are the key properties of (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2-fluorophenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2-fluorophenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 452.96 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2-fluorophenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118755285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).