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

C26H32F5N5O3S — CID 156560289

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

5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)-N-[(1S,2S)-2-hydroxycyclobutyl]-1,3-thiazole-2-carboxamide (PubChem CID 156560289) has the molecular formula C26H32F5N5O3S and a molecular weight of 589.63 g/mol. Its IUPAC name is 5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)-N-[(1S,2S)-2-hydroxycyclobutyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)-N-[(1S,2S)-2-hydroxycyclobutyl]-1,3-thiazole-2-carboxamide
• PubChem CID: 156560289
• Molecular Formula: C26H32F5N5O3S
• Molecular Weight: 589.63 g/mol
• Exact Mass: 589.21
• IUPAC Name: 5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)-N-[(1S,2S)-2-hydroxycyclobutyl]-1,3-thiazole-2-carboxamide
• SMILES: CCC1CCC(C)N1C(=O)c1nc(C(=O)N[C@H]2CC[C@@H]2O)sc1-c1cnc(N[C@@H](CC)C(F)(F)F)cc1C(F)F
• InChI: InChI=1S/C26H32F5N5O3S/c1-4-13-7-6-12(3)36(13)25(39)20-21(40-24(35-20)23(38)33-16-8-9-17(16)37)15-11-32-19(10-14(15)22(27)28)34-18(5-2)26(29,30)31/h10-13,16-18,22,37H,4-9H2,1-3H3,(H,32,34)(H,33,38)/t12?,13?,16-,17-,18-/m0/s1
• InChIKey: QPIXKOFXABHXLX-GODHYHJZSA-N
• XLogP: 5.55
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.63
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)-N-[(1S,2S)-2-hydroxycyclobutyl]-1,3-thiazole-2-carboxamide (CID 156560289) is 5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)-N-[(1S,2S)-2-hydroxycyclobutyl]-1,3-thiazole-2-carboxamide.

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

The canonical SMILES for 5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)-N-[(1S,2S)-2-hydroxycyclobutyl]-1,3-thiazole-2-carboxamide is CCC1CCC(C)N1C(=O)c1nc(C(=O)N[C@H]2CC[C@@H]2O)sc1-c1cnc(N[C@@H](CC)C(F)(F)F)cc1C(F)F.

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

The InChIKey is QPIXKOFXABHXLX-GODHYHJZSA-N. The full InChI is InChI=1S/C26H32F5N5O3S/c1-4-13-7-6-12(3)36(13)25(39)20-21(40-24(35-20)23(38)33-16-8-9-17(16)37)15-11-32-19(10-14(15)22(27)28)34-18(5-2)26(29,30)31/h10-13,16-18,22,37H,4-9H2,1-3H3,(H,32,34)(H,33,38)/t12?,13?,16-,17-,18-/m0/s1.

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

5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)-N-[(1S,2S)-2-hydroxycyclobutyl]-1,3-thiazole-2-carboxamide has a molecular weight of 589.63 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(difluoromethyl)-6-[[(2S)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)-N-[(1S,2S)-2-hydroxycyclobutyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 156560289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).