(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(pyrazin-2-ylamino)acetyl]pyrrolidine-2-carboxamide

C27H27F2N5O2 — CID 165138358

IUPAC(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(pyrazin-2-ylamino)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)c1)[C@@H]1C[C@@H](F)CN1C(=O)CNc1cnccn1
InChIInChI=1S/C27H27F2N5O2/c28-20-13-23(34(16-20)25(35)15-32-24-14-30-10-11-31-24)27(36)33-26(18-4-2-1-3-5-18)19-8-9-21(17-6-7-17)22(29)12-19/h1-5,8-12,14,17,20,23,26H,6-7,13,15-16H2,(H,31,32)(H,33,36)/t20-,23+,26+/m1/s1
InChIKeyCTZJQSPIYHLDOL-SEIBCYHCSA-N
MW491.54 g/mol
LogP3.75
Rot. Bonds8

About (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(pyrazin-2-ylamino)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(pyrazin-2-ylamino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165138358) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(pyrazin-2-ylamino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(pyrazin-2-ylamino)acetyl]pyrrolidine-2-carboxamide
PubChem CID165138358
Molecular FormulaC27H27F2N5O2
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(pyrazin-2-ylamino)acetyl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)c1)[C@@H]1C[C@@H](F)CN1C(=O)CNc1cnccn1
InChIInChI=1S/C27H27F2N5O2/c28-20-13-23(34(16-20)25(35)15-32-24-14-30-10-11-31-24)27(36)33-26(18-4-2-1-3-5-18)19-8-9-21(17-6-7-17)22(29)12-19/h1-5,8-12,14,17,20,23,26H,6-7,13,15-16H2,(H,31,32)(H,33,36)/t20-,23+,26+/m1/s1
InChIKeyCTZJQSPIYHLDOL-SEIBCYHCSA-N
XLogP3.75
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(pyrazin-2-ylamino)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(pyrazin-2-ylamino)acetyl]pyrrolidine-2-carboxamide (CID 165138358) is (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(pyrazin-2-ylamino)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(pyrazin-2-ylamino)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(pyrazin-2-ylamino)acetyl]pyrrolidine-2-carboxamide is O=C(N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)c1)[C@@H]1C[C@@H](F)CN1C(=O)CNc1cnccn1.
What is the InChIKey of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(pyrazin-2-ylamino)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is CTZJQSPIYHLDOL-SEIBCYHCSA-N. The full InChI is InChI=1S/C27H27F2N5O2/c28-20-13-23(34(16-20)25(35)15-32-24-14-30-10-11-31-24)27(36)33-26(18-4-2-1-3-5-18)19-8-9-21(17-6-7-17)22(29)12-19/h1-5,8-12,14,17,20,23,26H,6-7,13,15-16H2,(H,31,32)(H,33,36)/t20-,23+,26+/m1/s1.
What are the key properties of (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(pyrazin-2-ylamino)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(pyrazin-2-ylamino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 491.54 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(pyrazin-2-ylamino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).