5-[6-[[(2R)-butan-2-yl]amino]-4-(trifluoromethyl)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide

C24H32F3N5O3S — CID 158865214

IUPAC5-[6-[[(2R)-butan-2-yl]amino]-4-(trifluoromethyl)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide

SMILES[2H]C([2H])([2H])C(C)(O)CNC(=O)c1nc(C(=O)N2CCC[C@@H]2C)c(-c2cnc(N[C@H](C)CC)cc2C(F)(F)F)s1

InChIInChI=1S/C24H32F3N5O3S/c1-6-13(2)30-17-10-16(24(25,26)27)15(11-28-17)19-18(22(34)32-9-7-8-14(32)3)31-21(36-19)20(33)29-12-23(4,5)35/h10-11,13-14,35H,6-9,12H2,1-5H3,(H,28,30)(H,29,33)/t13-,14+/m1/s1/i4D3/t13-,14+,23?

InChIKeyCFDUWBBXHLOMAL-JAOHJGCASA-N

MW530.63 g/mol

LogP4.56

Rot. Bonds9

About 5-[6-[[(2R)-butan-2-yl]amino]-4-(trifluoromethyl)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide

5-[6-[[(2R)-butan-2-yl]amino]-4-(trifluoromethyl)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide (PubChem CID 158865214) has the molecular formula C24H32F3N5O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is 5-[6-[[(2R)-butan-2-yl]amino]-4-(trifluoromethyl)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name	5-[6-[[(2R)-butan-2-yl]amino]-4-(trifluoromethyl)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
PubChem CID	158865214
Molecular Formula	C24H32F3N5O3S
Molecular Weight	530.63 g/mol
Exact Mass	530.24
IUPAC Name	5-[6-[[(2R)-butan-2-yl]amino]-4-(trifluoromethyl)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
SMILES	[2H]C([2H])([2H])C(C)(O)CNC(=O)c1nc(C(=O)N2CCC[C@@H]2C)c(-c2cnc(N[C@H](C)CC)cc2C(F)(F)F)s1
InChI	InChI=1S/C24H32F3N5O3S/c1-6-13(2)30-17-10-16(24(25,26)27)15(11-28-17)19-18(22(34)32-9-7-8-14(32)3)31-21(36-19)20(33)29-12-23(4,5)35/h10-11,13-14,35H,6-9,12H2,1-5H3,(H,28,30)(H,29,33)/t13-,14+/m1/s1/i4D3/t13-,14+,23?
InChIKey	CFDUWBBXHLOMAL-JAOHJGCASA-N
XLogP	4.56
TPSA	107.45 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(2R)-butan-2-yl]amino]-4-(trifluoromethyl)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-[6-[[(2R)-butan-2-yl]amino]-4-(trifluoromethyl)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide (CID 158865214) is 5-[6-[[(2R)-butan-2-yl]amino]-4-(trifluoromethyl)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-[6-[[(2R)-butan-2-yl]amino]-4-(trifluoromethyl)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-[6-[[(2R)-butan-2-yl]amino]-4-(trifluoromethyl)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide is [2H]C([2H])([2H])C(C)(O)CNC(=O)c1nc(C(=O)N2CCC[C@@H]2C)c(-c2cnc(N[C@H](C)CC)cc2C(F)(F)F)s1.

What is the InChIKey of 5-[6-[[(2R)-butan-2-yl]amino]-4-(trifluoromethyl)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?

The InChIKey is CFDUWBBXHLOMAL-JAOHJGCASA-N. The full InChI is InChI=1S/C24H32F3N5O3S/c1-6-13(2)30-17-10-16(24(25,26)27)15(11-28-17)19-18(22(34)32-9-7-8-14(32)3)31-21(36-19)20(33)29-12-23(4,5)35/h10-11,13-14,35H,6-9,12H2,1-5H3,(H,28,30)(H,29,33)/t13-,14+/m1/s1/i4D3/t13-,14+,23?.

What are the key properties of 5-[6-[[(2R)-butan-2-yl]amino]-4-(trifluoromethyl)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?

5-[6-[[(2R)-butan-2-yl]amino]-4-(trifluoromethyl)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide has a molecular weight of 530.63 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[(2R)-butan-2-yl]amino]-4-(trifluoromethyl)-3-pyridinyl]-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 158865214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).