(2S)-1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propan-1-one

C32H40ClF2N3O2 — CID 10188200

About (2S)-1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propan-1-one

(2S)-1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propan-1-one (PubChem CID 10188200) has the molecular formula C32H40ClF2N3O2 and a molecular weight of 572.14 g/mol. Its IUPAC name is (2S)-1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propan-1-one
• PubChem CID: 10188200
• Molecular Formula: C32H40ClF2N3O2
• Molecular Weight: 572.14 g/mol
• Exact Mass: 571.28
• IUPAC Name: (2S)-1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propan-1-one
• SMILES: C[C@H](C(=O)N1CCC1)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C32H40ClF2N3O2/c1-20(30(39)36-12-5-13-36)26-16-22(33)6-8-24(26)21-10-14-37(15-11-21)31(40)28-19-38(32(2,3)4)18-27(28)25-9-7-23(34)17-29(25)35/h6-9,16-17,20-21,27-28H,5,10-15,18-19H2,1-4H3/t20-,27-,28?/m0/s1
• InChIKey: VTEPXWKHKSWKJA-BNELOFJXSA-N
• XLogP: 6.17
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.14
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propan-1-one?

The IUPAC name of (2S)-1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propan-1-one (CID 10188200) is (2S)-1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propan-1-one.

What is the SMILES notation for (2S)-1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propan-1-one?

The canonical SMILES for (2S)-1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propan-1-one is C[C@H](C(=O)N1CCC1)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.

What is the InChIKey of (2S)-1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propan-1-one?

The InChIKey is VTEPXWKHKSWKJA-BNELOFJXSA-N. The full InChI is InChI=1S/C32H40ClF2N3O2/c1-20(30(39)36-12-5-13-36)26-16-22(33)6-8-24(26)21-10-14-37(15-11-21)31(40)28-19-38(32(2,3)4)18-27(28)25-9-7-23(34)17-29(25)35/h6-9,16-17,20-21,27-28H,5,10-15,18-19H2,1-4H3/t20-,27-,28?/m0/s1.

What are the key properties of (2S)-1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propan-1-one?

(2S)-1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propan-1-one has a molecular weight of 572.14 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propan-1-one is sourced from PubChem (CID 10188200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).