5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide

C27H30F3N5O3S — CID 123369606

About 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide

5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 123369606) has the molecular formula C27H30F3N5O3S and a molecular weight of 561.63 g/mol. Its IUPAC name is 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 123369606
• Molecular Formula: C27H30F3N5O3S
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.20
• IUPAC Name: 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide
• SMILES: CC1CC(c2ccncc2NC(=O)c2nc(-c3c(F)cc(C4(F)CCOCC4)cc3F)sc2N)CC(N)C1O
• InChI: InChI=1S/C27H30F3N5O3S/c1-13-8-14(9-19(31)23(13)36)16-2-5-33-12-20(16)34-25(37)22-24(32)39-26(35-22)21-17(28)10-15(11-18(21)29)27(30)3-6-38-7-4-27/h2,5,10-14,19,23,36H,3-4,6-9,31-32H2,1H3,(H,34,37)
• InChIKey: YNVMJUZPAIKCRP-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 136.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide (CID 123369606) is 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide is CC1CC(c2ccncc2NC(=O)c2nc(-c3c(F)cc(C4(F)CCOCC4)cc3F)sc2N)CC(N)C1O.

What is the InChIKey of 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is YNVMJUZPAIKCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3S/c1-13-8-14(9-19(31)23(13)36)16-2-5-33-12-20(16)34-25(37)22-24(32)39-26(35-22)21-17(28)10-15(11-18(21)29)27(30)3-6-38-7-4-27/h2,5,10-14,19,23,36H,3-4,6-9,31-32H2,1H3,(H,34,37).

What are the key properties of 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide?

5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 561.63 g/mol, XLogP of 4.49, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123369606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).