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

C27H28F2N4O2 — CID 165140148

IUPAC(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cnccn2)c2ccccc2)cc1F
InChIInChI=1S/C27H28F2N4O2/c1-17(2)22-9-8-19(12-23(22)29)26(18-6-4-3-5-7-18)32-27(35)24-13-20(28)16-33(24)25(34)14-21-15-30-10-11-31-21/h3-12,15,17,20,24,26H,13-14,16H2,1-2H3,(H,32,35)/t20-,24+,26+/m1/s1
InChIKeyCSMTVBITIAVKAP-PSUQPPDWSA-N
MW478.54 g/mol
LogP4.13
Rot. Bonds7

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

(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 165140148) has the molecular formula C27H28F2N4O2 and a molecular weight of 478.54 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID165140148
Molecular FormulaC27H28F2N4O2
Molecular Weight478.54 g/mol
Exact Mass478.22
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cnccn2)c2ccccc2)cc1F
InChIInChI=1S/C27H28F2N4O2/c1-17(2)22-9-8-19(12-23(22)29)26(18-6-4-3-5-7-18)32-27(35)24-13-20(28)16-33(24)25(34)14-21-15-30-10-11-31-21/h3-12,15,17,20,24,26H,13-14,16H2,1-2H3,(H,32,35)/t20-,24+,26+/m1/s1
InChIKeyCSMTVBITIAVKAP-PSUQPPDWSA-N
XLogP4.13
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.13
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-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide (CID 165140148) is (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2cnccn2)c2ccccc2)cc1F.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is CSMTVBITIAVKAP-PSUQPPDWSA-N. The full InChI is InChI=1S/C27H28F2N4O2/c1-17(2)22-9-8-19(12-23(22)29)26(18-6-4-3-5-7-18)32-27(35)24-13-20(28)16-33(24)25(34)14-21-15-30-10-11-31-21/h3-12,15,17,20,24,26H,13-14,16H2,1-2H3,(H,32,35)/t20-,24+,26+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 478.54 g/mol, XLogP of 4.13, 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-pyrazin-2-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).