N-cyclobutyl-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1,3-thiazole-2-carboxamide

C24H26F7N5O2S — CID 156527478

About N-cyclobutyl-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1,3-thiazole-2-carboxamide

N-cyclobutyl-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1,3-thiazole-2-carboxamide (PubChem CID 156527478) has the molecular formula C24H26F7N5O2S and a molecular weight of 581.56 g/mol. Its IUPAC name is N-cyclobutyl-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclobutyl-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1,3-thiazole-2-carboxamide
• PubChem CID: 156527478
• Molecular Formula: C24H26F7N5O2S
• Molecular Weight: 581.56 g/mol
• Exact Mass: 581.17
• IUPAC Name: N-cyclobutyl-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1,3-thiazole-2-carboxamide
• SMILES: CC[C@H](Nc1cc(C(F)F)c(-c2sc(C(=O)NC3CCC3)nc2C(=O)N2CC(F)(F)C[C@@H]2C)cn1)C(F)(F)F
• InChI: InChI=1S/C24H26F7N5O2S/c1-3-15(24(29,30)31)34-16-7-13(19(25)26)14(9-32-16)18-17(22(38)36-10-23(27,28)8-11(36)2)35-21(39-18)20(37)33-12-5-4-6-12/h7,9,11-12,15,19H,3-6,8,10H2,1-2H3,(H,32,34)(H,33,37)/t11-,15-/m0/s1
• InChIKey: LNIWKDFDCORNOR-NHYWBVRUSA-N
• XLogP: 6.05
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.56
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1,3-thiazole-2-carboxamide?

The IUPAC name of N-cyclobutyl-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1,3-thiazole-2-carboxamide (CID 156527478) is N-cyclobutyl-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-cyclobutyl-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-cyclobutyl-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1,3-thiazole-2-carboxamide is CC[C@H](Nc1cc(C(F)F)c(-c2sc(C(=O)NC3CCC3)nc2C(=O)N2CC(F)(F)C[C@@H]2C)cn1)C(F)(F)F.

What is the InChIKey of N-cyclobutyl-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1,3-thiazole-2-carboxamide?

The InChIKey is LNIWKDFDCORNOR-NHYWBVRUSA-N. The full InChI is InChI=1S/C24H26F7N5O2S/c1-3-15(24(29,30)31)34-16-7-13(19(25)26)14(9-32-16)18-17(22(38)36-10-23(27,28)8-11(36)2)35-21(39-18)20(37)33-12-5-4-6-12/h7,9,11-12,15,19H,3-6,8,10H2,1-2H3,(H,32,34)(H,33,37)/t11-,15-/m0/s1.

What are the key properties of N-cyclobutyl-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1,3-thiazole-2-carboxamide?

N-cyclobutyl-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1,3-thiazole-2-carboxamide has a molecular weight of 581.56 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclobutyl-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 156527478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).