(2R)-2-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C30H39F4N5O2 — CID 505889

About (2R)-2-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

(2R)-2-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 505889) has the molecular formula C30H39F4N5O2 and a molecular weight of 577.67 g/mol. Its IUPAC name is (2R)-2-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 505889
• Molecular Formula: C30H39F4N5O2
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.30
• IUPAC Name: (2R)-2-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
• SMILES: CCCN(c1nccc(C(F)(F)F)n1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCC3)C[C@@H]2c2cccc(F)c2)CC1
• InChI: InChI=1S/C30H39F4N5O2/c1-2-13-39(29-35-12-9-26(36-29)30(32,33)34)24-10-14-37(15-11-24)17-22-18-38(27(28(40)41)20-5-3-6-20)19-25(22)21-7-4-8-23(31)16-21/h4,7-9,12,16,20,22,24-25,27H,2-3,5-6,10-11,13-15,17-19H2,1H3,(H,40,41)/t22-,25+,27+/m0/s1
• InChIKey: FOSMGFVLUVAIRC-GEWUYGHSSA-N
• XLogP: 5.28
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 505889) is (2R)-2-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2R)-2-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is CCCN(c1nccc(C(F)(F)F)n1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCC3)C[C@@H]2c2cccc(F)c2)CC1.

What is the InChIKey of (2R)-2-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is FOSMGFVLUVAIRC-GEWUYGHSSA-N. The full InChI is InChI=1S/C30H39F4N5O2/c1-2-13-39(29-35-12-9-26(36-29)30(32,33)34)24-10-14-37(15-11-24)17-22-18-38(27(28(40)41)20-5-3-6-20)19-25(22)21-7-4-8-23(31)16-21/h4,7-9,12,16,20,22,24-25,27H,2-3,5-6,10-11,13-15,17-19H2,1H3,(H,40,41)/t22-,25+,27+/m0/s1.

What are the key properties of (2R)-2-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

(2R)-2-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 577.67 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 505889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).