(2S,4R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

C29H36F2N6O2 — CID 139554183

IUPAC(2S,4R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC[C@H]1CN[C@@H](C(=O)N2C[C@H](Cc3ccc(C(C)(F)F)cc3)C[C@H]2C(=O)NCc2ccc3c(c2)nnn3C)C1
InChIInChI=1S/C29H36F2N6O2/c1-4-18-12-24(32-15-18)28(39)37-17-21(11-19-5-8-22(9-6-19)29(2,30)31)14-26(37)27(38)33-16-20-7-10-25-23(13-20)34-35-36(25)3/h5-10,13,18,21,24,26,32H,4,11-12,14-17H2,1-3H3,(H,33,38)/t18-,21-,24-,26+/m1/s1
InChIKeyYMKFCEKHRIPAKX-LBEYQYMASA-N
MW538.64 g/mol
LogP3.54
Rot. Bonds8

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

(2S,4R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 139554183) has the molecular formula C29H36F2N6O2 and a molecular weight of 538.64 g/mol. Its IUPAC name is (2S,4R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID139554183
Molecular FormulaC29H36F2N6O2
Molecular Weight538.64 g/mol
Exact Mass538.29
IUPAC Name(2S,4R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCC[C@H]1CN[C@@H](C(=O)N2C[C@H](Cc3ccc(C(C)(F)F)cc3)C[C@H]2C(=O)NCc2ccc3c(c2)nnn3C)C1
InChIInChI=1S/C29H36F2N6O2/c1-4-18-12-24(32-15-18)28(39)37-17-21(11-19-5-8-22(9-6-19)29(2,30)31)14-26(37)27(38)33-16-20-7-10-25-23(13-20)34-35-36(25)3/h5-10,13,18,21,24,26,32H,4,11-12,14-17H2,1-3H3,(H,33,38)/t18-,21-,24-,26+/m1/s1
InChIKeyYMKFCEKHRIPAKX-LBEYQYMASA-N
XLogP3.54
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.64
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 139554183) is (2S,4R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is CC[C@H]1CN[C@@H](C(=O)N2C[C@H](Cc3ccc(C(C)(F)F)cc3)C[C@H]2C(=O)NCc2ccc3c(c2)nnn3C)C1.
What is the InChIKey of (2S,4R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is YMKFCEKHRIPAKX-LBEYQYMASA-N. The full InChI is InChI=1S/C29H36F2N6O2/c1-4-18-12-24(32-15-18)28(39)37-17-21(11-19-5-8-22(9-6-19)29(2,30)31)14-26(37)27(38)33-16-20-7-10-25-23(13-20)34-35-36(25)3/h5-10,13,18,21,24,26,32H,4,11-12,14-17H2,1-3H3,(H,33,38)/t18-,21-,24-,26+/m1/s1.
What are the key properties of (2S,4R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 538.64 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-[(2R,4R)-4-ethylpyrrolidine-2-carbonyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139554183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).