(2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C31H32F2N6O2 — CID 139553977

IUPAC(2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4ccc(F)cc4F)CN3C(=O)[C@H]3C[C@@H](c4ccccc4)CN3)ccc21
InChIInChI=1S/C31H32F2N6O2/c1-38-28-10-7-19(12-26(28)36-37-38)16-35-30(40)29-13-20(11-22-8-9-24(32)15-25(22)33)18-39(29)31(41)27-14-23(17-34-27)21-5-3-2-4-6-21/h2-10,12,15,20,23,27,29,34H,11,13-14,16-18H2,1H3,(H,35,40)/t20-,23-,27-,29+/m1/s1
InChIKeyGSXCNGFJZPBIOO-ODFOJOGMSA-N
MW558.63 g/mol
LogP3.47
Rot. Bonds7

About (2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 139553977) has the molecular formula C31H32F2N6O2 and a molecular weight of 558.63 g/mol. Its IUPAC name is (2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID139553977
Molecular FormulaC31H32F2N6O2
Molecular Weight558.63 g/mol
Exact Mass558.26
IUPAC Name(2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4ccc(F)cc4F)CN3C(=O)[C@H]3C[C@@H](c4ccccc4)CN3)ccc21
InChIInChI=1S/C31H32F2N6O2/c1-38-28-10-7-19(12-26(28)36-37-38)16-35-30(40)29-13-20(11-22-8-9-24(32)15-25(22)33)18-39(29)31(41)27-14-23(17-34-27)21-5-3-2-4-6-21/h2-10,12,15,20,23,27,29,34H,11,13-14,16-18H2,1H3,(H,35,40)/t20-,23-,27-,29+/m1/s1
InChIKeyGSXCNGFJZPBIOO-ODFOJOGMSA-N
XLogP3.47
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.63
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 139553977) is (2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4ccc(F)cc4F)CN3C(=O)[C@H]3C[C@@H](c4ccccc4)CN3)ccc21.
What is the InChIKey of (2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is GSXCNGFJZPBIOO-ODFOJOGMSA-N. The full InChI is InChI=1S/C31H32F2N6O2/c1-38-28-10-7-19(12-26(28)36-37-38)16-35-30(40)29-13-20(11-22-8-9-24(32)15-25(22)33)18-39(29)31(41)27-14-23(17-34-27)21-5-3-2-4-6-21/h2-10,12,15,20,23,27,29,34H,11,13-14,16-18H2,1H3,(H,35,40)/t20-,23-,27-,29+/m1/s1.
What are the key properties of (2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 558.63 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).