(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

C31H37FN4O2S — CID 142020919

About (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 142020919) has the molecular formula C31H37FN4O2S and a molecular weight of 548.73 g/mol. Its IUPAC name is (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• PubChem CID: 142020919
• Molecular Formula: C31H37FN4O2S
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.26
• IUPAC Name: (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• SMILES: O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(c3cnc(Cc4cccnc4)s3)CC2)[C@@H](c2cccc(F)c2)C1
• InChI: InChI=1S/C31H37FN4O2S/c32-26-5-1-4-24(15-26)27-20-36(28(31(37)38)13-21-6-7-21)19-25(27)18-35-11-8-23(9-12-35)29-17-34-30(39-29)14-22-3-2-10-33-16-22/h1-5,10,15-17,21,23,25,27-28H,6-9,11-14,18-20H2,(H,37,38)/t25-,27+,28+/m0/s1
• InChIKey: MOAOFHFEDQTNLN-KJYTXNCISA-N
• XLogP: 5.42
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The IUPAC name of (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 142020919) is (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(c3cnc(Cc4cccnc4)s3)CC2)[C@@H](c2cccc(F)c2)C1.

What is the InChIKey of (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The InChIKey is MOAOFHFEDQTNLN-KJYTXNCISA-N. The full InChI is InChI=1S/C31H37FN4O2S/c32-26-5-1-4-24(15-26)27-20-36(28(31(37)38)13-21-6-7-21)19-25(27)18-35-11-8-23(9-12-35)29-17-34-30(39-29)14-22-3-2-10-33-16-22/h1-5,10,15-17,21,23,25,27-28H,6-9,11-14,18-20H2,(H,37,38)/t25-,27+,28+/m0/s1.

What are the key properties of (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 548.73 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 142020919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).