N-(1,1-dioxothian-4-yl)-4-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide

C35H41N7O5S — CID 137495283

About N-(1,1-dioxothian-4-yl)-4-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide

N-(1,1-dioxothian-4-yl)-4-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide (PubChem CID 137495283) has the molecular formula C35H41N7O5S and a molecular weight of 671.82 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-4-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,1-dioxothian-4-yl)-4-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide
• PubChem CID: 137495283
• Molecular Formula: C35H41N7O5S
• Molecular Weight: 671.82 g/mol
• Exact Mass: 671.29
• IUPAC Name: N-(1,1-dioxothian-4-yl)-4-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccnc(C(=O)NC4CCS(=O)(=O)CC4)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C35H41N7O5S/c1-24-32(26-13-16-36-30(21-26)34(43)37-27-14-19-48(45,46)20-15-27)40-42(28-11-7-4-8-12-28)33(24)39-35(44)38-31-23-41(17-18-47-2)22-29(31)25-9-5-3-6-10-25/h3-13,16,21,27,29,31H,14-15,17-20,22-23H2,1-2H3,(H,37,43)(H2,38,39,44)/t29-,31+/m0/s1
• InChIKey: SZUOVNKJWIWTII-IGYGKHONSA-N
• XLogP: 3.79
• TPSA: 147.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.82
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-4-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide?

The IUPAC name of N-(1,1-dioxothian-4-yl)-4-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide (CID 137495283) is N-(1,1-dioxothian-4-yl)-4-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-(1,1-dioxothian-4-yl)-4-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide?

The canonical SMILES for N-(1,1-dioxothian-4-yl)-4-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccnc(C(=O)NC4CCS(=O)(=O)CC4)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1.

What is the InChIKey of N-(1,1-dioxothian-4-yl)-4-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide?

The InChIKey is SZUOVNKJWIWTII-IGYGKHONSA-N. The full InChI is InChI=1S/C35H41N7O5S/c1-24-32(26-13-16-36-30(21-26)34(43)37-27-14-19-48(45,46)20-15-27)40-42(28-11-7-4-8-12-28)33(24)39-35(44)38-31-23-41(17-18-47-2)22-29(31)25-9-5-3-6-10-25/h3-13,16,21,27,29,31H,14-15,17-20,22-23H2,1-2H3,(H,37,43)(H2,38,39,44)/t29-,31+/m0/s1.

What are the key properties of N-(1,1-dioxothian-4-yl)-4-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide?

N-(1,1-dioxothian-4-yl)-4-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide has a molecular weight of 671.82 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dioxothian-4-yl)-4-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 137495283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).