(2S)-4-[1-(cyclobutylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-6-oxo-2-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carboxamide

C29H35F3N4O5S — CID 130453180

About (2S)-4-[1-(cyclobutylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-6-oxo-2-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carboxamide

(2S)-4-[1-(cyclobutylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-6-oxo-2-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carboxamide (PubChem CID 130453180) has the molecular formula C29H35F3N4O5S and a molecular weight of 608.68 g/mol. Its IUPAC name is (2S)-4-[1-(cyclobutylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-6-oxo-2-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[1-(cyclobutylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-6-oxo-2-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carboxamide
• PubChem CID: 130453180
• Molecular Formula: C29H35F3N4O5S
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.23
• IUPAC Name: (2S)-4-[1-(cyclobutylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-6-oxo-2-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carboxamide
• SMILES: O=C1N[C@@H](CCc2ccc(OCCCC(F)(F)F)cc2)CC(c2ccn(CC3CCC3)n2)=C1C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C29H35F3N4O5S/c30-29(31,32)14-2-16-41-22-9-6-19(7-10-22)5-8-21-17-24(25-13-15-36(34-25)18-20-3-1-4-20)26(27(37)33-21)28(38)35-42(39,40)23-11-12-23/h6-7,9-10,13,15,20-21,23H,1-5,8,11-12,14,16-18H2,(H,33,37)(H,35,38)/t21-/m0/s1
• InChIKey: SYUIPZLUWTVYFG-NRFANRHFSA-N
• XLogP: 4.29
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[1-(cyclobutylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-6-oxo-2-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carboxamide?

The IUPAC name of (2S)-4-[1-(cyclobutylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-6-oxo-2-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carboxamide (CID 130453180) is (2S)-4-[1-(cyclobutylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-6-oxo-2-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carboxamide.

What is the SMILES notation for (2S)-4-[1-(cyclobutylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-6-oxo-2-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carboxamide?

The canonical SMILES for (2S)-4-[1-(cyclobutylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-6-oxo-2-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carboxamide is O=C1N[C@@H](CCc2ccc(OCCCC(F)(F)F)cc2)CC(c2ccn(CC3CCC3)n2)=C1C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S)-4-[1-(cyclobutylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-6-oxo-2-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carboxamide?

The InChIKey is SYUIPZLUWTVYFG-NRFANRHFSA-N. The full InChI is InChI=1S/C29H35F3N4O5S/c30-29(31,32)14-2-16-41-22-9-6-19(7-10-22)5-8-21-17-24(25-13-15-36(34-25)18-20-3-1-4-20)26(27(37)33-21)28(38)35-42(39,40)23-11-12-23/h6-7,9-10,13,15,20-21,23H,1-5,8,11-12,14,16-18H2,(H,33,37)(H,35,38)/t21-/m0/s1.

What are the key properties of (2S)-4-[1-(cyclobutylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-6-oxo-2-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carboxamide?

(2S)-4-[1-(cyclobutylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-6-oxo-2-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carboxamide has a molecular weight of 608.68 g/mol, XLogP of 4.29, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[1-(cyclobutylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-6-oxo-2-[2-[4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carboxamide is sourced from PubChem (CID 130453180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).