2-(cyclopropanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C28H31F2N7O4S — CID 67203428

About 2-(cyclopropanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

2-(cyclopropanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 67203428) has the molecular formula C28H31F2N7O4S and a molecular weight of 599.66 g/mol. Its IUPAC name is 2-(cyclopropanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-(cyclopropanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 67203428
• Molecular Formula: C28H31F2N7O4S
• Molecular Weight: 599.66 g/mol
• Exact Mass: 599.21
• IUPAC Name: 2-(cyclopropanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC(=O)C3CC3)c2)CC1
• InChI: InChI=1S/C28H31F2N7O4S/c1-35-8-10-36(11-9-35)20-4-5-22(25(15-20)31-27(38)17-2-3-17)28(39)32-26-23-16-37(7-6-24(23)33-34-26)42(40,41)21-13-18(29)12-19(30)14-21/h4-5,12-15,17H,2-3,6-11,16H2,1H3,(H,31,38)(H2,32,33,34,39)
• InChIKey: YAWBCAUWBMMQRP-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 130.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of 2-(cyclopropanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 67203428) is 2-(cyclopropanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for 2-(cyclopropanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for 2-(cyclopropanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC(=O)C3CC3)c2)CC1.

What is the InChIKey of 2-(cyclopropanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is YAWBCAUWBMMQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O4S/c1-35-8-10-36(11-9-35)20-4-5-22(25(15-20)31-27(38)17-2-3-17)28(39)32-26-23-16-37(7-6-24(23)33-34-26)42(40,41)21-13-18(29)12-19(30)14-21/h4-5,12-15,17H,2-3,6-11,16H2,1H3,(H,31,38)(H2,32,33,34,39).

What are the key properties of 2-(cyclopropanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

2-(cyclopropanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 599.66 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 67203428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).