4-chloro-5-[(3S)-3-[[2-(2,6-difluorophenyl)acetyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide

C27H32ClF2N5O3 — CID 46913437

About 4-chloro-5-[(3S)-3-[[2-(2,6-difluorophenyl)acetyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide

4-chloro-5-[(3S)-3-[[2-(2,6-difluorophenyl)acetyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (PubChem CID 46913437) has the molecular formula C27H32ClF2N5O3 and a molecular weight of 548.03 g/mol. Its IUPAC name is 4-chloro-5-[(3S)-3-[[2-(2,6-difluorophenyl)acetyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-5-[(3S)-3-[[2-(2,6-difluorophenyl)acetyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
• PubChem CID: 46913437
• Molecular Formula: C27H32ClF2N5O3
• Molecular Weight: 548.03 g/mol
• Exact Mass: 547.22
• IUPAC Name: 4-chloro-5-[(3S)-3-[[2-(2,6-difluorophenyl)acetyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
• SMILES: Cn1nc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c(Cl)c1N1CC[C@H](NC(=O)Cc2c(F)cccc2F)C1
• InChI: InChI=1S/C27H32ClF2N5O3/c1-34-26(35-6-5-17(13-35)31-21(36)9-18-19(29)3-2-4-20(18)30)22(28)24(33-34)25(37)32-23-15-7-14-8-16(23)12-27(38,10-14)11-15/h2-4,14-17,23,38H,5-13H2,1H3,(H,31,36)(H,32,37)/t14?,15?,16?,17-,23?,27?/m0/s1
• InChIKey: RGZIBHUNWGVQCV-ZDQUCOLPSA-N
• XLogP: 2.96
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.03
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3S)-3-[[2-(2,6-difluorophenyl)acetyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?

The IUPAC name of 4-chloro-5-[(3S)-3-[[2-(2,6-difluorophenyl)acetyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide (CID 46913437) is 4-chloro-5-[(3S)-3-[[2-(2,6-difluorophenyl)acetyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide.

What is the SMILES notation for 4-chloro-5-[(3S)-3-[[2-(2,6-difluorophenyl)acetyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?

The canonical SMILES for 4-chloro-5-[(3S)-3-[[2-(2,6-difluorophenyl)acetyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is Cn1nc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c(Cl)c1N1CC[C@H](NC(=O)Cc2c(F)cccc2F)C1.

What is the InChIKey of 4-chloro-5-[(3S)-3-[[2-(2,6-difluorophenyl)acetyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?

The InChIKey is RGZIBHUNWGVQCV-ZDQUCOLPSA-N. The full InChI is InChI=1S/C27H32ClF2N5O3/c1-34-26(35-6-5-17(13-35)31-21(36)9-18-19(29)3-2-4-20(18)30)22(28)24(33-34)25(37)32-23-15-7-14-8-16(23)12-27(38,10-14)11-15/h2-4,14-17,23,38H,5-13H2,1H3,(H,31,36)(H,32,37)/t14?,15?,16?,17-,23?,27?/m0/s1.

What are the key properties of 4-chloro-5-[(3S)-3-[[2-(2,6-difluorophenyl)acetyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide?

4-chloro-5-[(3S)-3-[[2-(2,6-difluorophenyl)acetyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 548.03 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[(3S)-3-[[2-(2,6-difluorophenyl)acetyl]amino]pyrrolidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 46913437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).