N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide

C29H30F2N8O4S — CID 16665486

IUPACN-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC(=O)c3cc[nH]c3)c2)CC1
InChIInChI=1S/C29H30F2N8O4S/c1-37-8-10-38(11-9-37)21-2-3-23(26(15-21)33-28(40)18-4-6-32-16-18)29(41)34-27-24-17-39(7-5-25(24)35-36-27)44(42,43)22-13-19(30)12-20(31)14-22/h2-4,6,12-16,32H,5,7-11,17H2,1H3,(H,33,40)(H2,34,35,36,41)
InChIKeyDBBVVEKPEXBIQD-UHFFFAOYSA-N
MW624.67 g/mol
LogP3.02
Rot. Bonds7

About N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide

N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 16665486) has the molecular formula C29H30F2N8O4S and a molecular weight of 624.67 g/mol. Its IUPAC name is N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide
PubChem CID16665486
Molecular FormulaC29H30F2N8O4S
Molecular Weight624.67 g/mol
Exact Mass624.21
IUPAC NameN-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC(=O)c3cc[nH]c3)c2)CC1
InChIInChI=1S/C29H30F2N8O4S/c1-37-8-10-38(11-9-37)21-2-3-23(26(15-21)33-28(40)18-4-6-32-16-18)29(41)34-27-24-17-39(7-5-25(24)35-36-27)44(42,43)22-13-19(30)12-20(31)14-22/h2-4,6,12-16,32H,5,7-11,17H2,1H3,(H,33,40)(H2,34,35,36,41)
InChIKeyDBBVVEKPEXBIQD-UHFFFAOYSA-N
XLogP3.02
TPSA146.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.67
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide (CID 16665486) is N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC(=O)c3cc[nH]c3)c2)CC1.
What is the InChIKey of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide?
The InChIKey is DBBVVEKPEXBIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N8O4S/c1-37-8-10-38(11-9-37)21-2-3-23(26(15-21)33-28(40)18-4-6-32-16-18)29(41)34-27-24-17-39(7-5-25(24)35-36-27)44(42,43)22-13-19(30)12-20(31)14-22/h2-4,6,12-16,32H,5,7-11,17H2,1H3,(H,33,40)(H2,34,35,36,41).
What are the key properties of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide?
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 624.67 g/mol, XLogP of 3.02, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 16665486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).