5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C21H22F5N7OS — CID 71539970

About 5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 71539970) has the molecular formula C21H22F5N7OS and a molecular weight of 515.51 g/mol. Its IUPAC name is 5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 71539970
• Molecular Formula: C21H22F5N7OS
• Molecular Weight: 515.51 g/mol
• Exact Mass: 515.15
• IUPAC Name: 5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
• SMILES: Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(CC(F)F)c1N1CC[C@H](N)[C@@H](F)CC1
• InChI: InChI=1S/C21H22F5N7OS/c22-10-4-6-32(7-5-13(10)27)21-14(8-29-33(21)9-15(25)26)30-19(34)17-18(28)35-20(31-17)16-11(23)2-1-3-12(16)24/h1-3,8,10,13,15H,4-7,9,27-28H2,(H,30,34)/t10-,13-/m0/s1
• InChIKey: LQEWKWGRJZZGID-GWCFXTLKSA-N
• XLogP: 3.65
• TPSA: 115.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 71539970) is 5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(CC(F)F)c1N1CC[C@H](N)[C@@H](F)CC1.

What is the InChIKey of 5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?

The InChIKey is LQEWKWGRJZZGID-GWCFXTLKSA-N. The full InChI is InChI=1S/C21H22F5N7OS/c22-10-4-6-32(7-5-13(10)27)21-14(8-29-33(21)9-15(25)26)30-19(34)17-18(28)35-20(31-17)16-11(23)2-1-3-12(16)24/h1-3,8,10,13,15H,4-7,9,27-28H2,(H,30,34)/t10-,13-/m0/s1.

What are the key properties of 5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?

5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 515.51 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71539970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).