(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylpropanoyl)pyrrolidine-2-carboxamide

C27H30F2N4O2 — CID 165139042

IUPAC(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylpropanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(C)n2ccnc2)c2ccccc2)cc1F
InChIInChI=1S/C27H30F2N4O2/c1-17(2)22-10-9-20(13-23(22)29)25(19-7-5-4-6-8-19)31-26(34)24-14-21(28)15-33(24)27(35)18(3)32-12-11-30-16-32/h4-13,16-18,21,24-25H,14-15H2,1-3H3,(H,31,34)/t18?,21-,24+,25+/m1/s1
InChIKeyKNEXPWDULWDGKL-UBZUIKNHSA-N
MW480.56 g/mol
LogP4.55
Rot. Bonds7

About (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylpropanoyl)pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 165139042) has the molecular formula C27H30F2N4O2 and a molecular weight of 480.56 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylpropanoyl)pyrrolidine-2-carboxamide
PubChem CID165139042
Molecular FormulaC27H30F2N4O2
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylpropanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(C)n2ccnc2)c2ccccc2)cc1F
InChIInChI=1S/C27H30F2N4O2/c1-17(2)22-10-9-20(13-23(22)29)25(19-7-5-4-6-8-19)31-26(34)24-14-21(28)15-33(24)27(35)18(3)32-12-11-30-16-32/h4-13,16-18,21,24-25H,14-15H2,1-3H3,(H,31,34)/t18?,21-,24+,25+/m1/s1
InChIKeyKNEXPWDULWDGKL-UBZUIKNHSA-N
XLogP4.55
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylpropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylpropanoyl)pyrrolidine-2-carboxamide (CID 165139042) is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylpropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylpropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylpropanoyl)pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)C(C)n2ccnc2)c2ccccc2)cc1F.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylpropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is KNEXPWDULWDGKL-UBZUIKNHSA-N. The full InChI is InChI=1S/C27H30F2N4O2/c1-17(2)22-10-9-20(13-23(22)29)25(19-7-5-4-6-8-19)31-26(34)24-14-21(28)15-33(24)27(35)18(3)32-12-11-30-16-32/h4-13,16-18,21,24-25H,14-15H2,1-3H3,(H,31,34)/t18?,21-,24+,25+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylpropanoyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 480.56 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-imidazol-1-ylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).