5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-[methyl(methylsulfonyl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide

C21H27ClFN5O3S — CID 151795397

About 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-[methyl(methylsulfonyl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide

5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-[methyl(methylsulfonyl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide (PubChem CID 151795397) has the molecular formula C21H27ClFN5O3S and a molecular weight of 484.00 g/mol. Its IUPAC name is 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-[methyl(methylsulfonyl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-[methyl(methylsulfonyl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
• PubChem CID: 151795397
• Molecular Formula: C21H27ClFN5O3S
• Molecular Weight: 484.00 g/mol
• Exact Mass: 483.15
• IUPAC Name: 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-[methyl(methylsulfonyl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide
• SMILES: CN(C1CC2CC(c3nn(C)c(N)c3C(=O)Nc3ccc(F)c(Cl)c3)CC2C1)S(C)(=O)=O
• InChI: InChI=1S/C21H27ClFN5O3S/c1-27-20(24)18(21(29)25-14-4-5-17(23)16(22)10-14)19(26-27)13-6-11-8-15(9-12(11)7-13)28(2)32(3,30)31/h4-5,10-13,15H,6-9,24H2,1-3H3,(H,25,29)
• InChIKey: RXMKXBGNQGHWBG-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 110.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.00
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-[methyl(methylsulfonyl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-[methyl(methylsulfonyl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide (CID 151795397) is 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-[methyl(methylsulfonyl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-[methyl(methylsulfonyl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-[methyl(methylsulfonyl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide is CN(C1CC2CC(c3nn(C)c(N)c3C(=O)Nc3ccc(F)c(Cl)c3)CC2C1)S(C)(=O)=O.

What is the InChIKey of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-[methyl(methylsulfonyl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide?

The InChIKey is RXMKXBGNQGHWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN5O3S/c1-27-20(24)18(21(29)25-14-4-5-17(23)16(22)10-14)19(26-27)13-6-11-8-15(9-12(11)7-13)28(2)32(3,30)31/h4-5,10-13,15H,6-9,24H2,1-3H3,(H,25,29).

What are the key properties of 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-[methyl(methylsulfonyl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide?

5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-[methyl(methylsulfonyl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide has a molecular weight of 484.00 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-[5-[methyl(methylsulfonyl)amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 151795397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).