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

C28H35F2N7O3S — CID 16665562

IUPACN-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide
SMILESCC(C)CNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C28H35F2N7O3S/c1-18(2)16-31-26-15-21(36-10-8-35(3)9-11-36)4-5-23(26)28(38)32-27-24-17-37(7-6-25(24)33-34-27)41(39,40)22-13-19(29)12-20(30)14-22/h4-5,12-15,18,31H,6-11,16-17H2,1-3H3,(H2,32,33,34,38)
InChIKeyPIZMNBLJUXFPDH-UHFFFAOYSA-N
MW587.70 g/mol
LogP3.51
Rot. Bonds8

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

N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide (PubChem CID 16665562) has the molecular formula C28H35F2N7O3S and a molecular weight of 587.70 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide
PubChem CID16665562
Molecular FormulaC28H35F2N7O3S
Molecular Weight587.70 g/mol
Exact Mass587.25
IUPAC NameN-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide
SMILESCC(C)CNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2
InChIInChI=1S/C28H35F2N7O3S/c1-18(2)16-31-26-15-21(36-10-8-35(3)9-11-36)4-5-23(26)28(38)32-27-24-17-37(7-6-25(24)33-34-27)41(39,40)22-13-19(29)12-20(30)14-22/h4-5,12-15,18,31H,6-11,16-17H2,1-3H3,(H2,32,33,34,38)
InChIKeyPIZMNBLJUXFPDH-UHFFFAOYSA-N
XLogP3.51
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.70
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide?
The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide (CID 16665562) is N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide.
What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide?
The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide is CC(C)CNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2.
What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide?
The InChIKey is PIZMNBLJUXFPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N7O3S/c1-18(2)16-31-26-15-21(36-10-8-35(3)9-11-36)4-5-23(26)28(38)32-27-24-17-37(7-6-25(24)33-34-27)41(39,40)22-13-19(29)12-20(30)14-22/h4-5,12-15,18,31H,6-11,16-17H2,1-3H3,(H2,32,33,34,38).
What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide?
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide has a molecular weight of 587.70 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide is sourced from PubChem (CID 16665562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).