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

C29H30F2N8O4S — CID 58440600

IUPACN-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Cc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC(=O)c3cnc[nH]3)c2)CC1
InChIInChI=1S/C29H30F2N8O4S/c1-37-6-8-38(9-7-37)20-2-3-22(25(13-20)34-29(41)27-15-32-17-33-27)28(40)14-26-23-16-39(5-4-24(23)35-36-26)44(42,43)21-11-18(30)10-19(31)12-21/h2-3,10-13,15,17H,4-9,14,16H2,1H3,(H,32,33)(H,34,41)(H,35,36)
InChIKeyANRQYPSHPBBHSQ-UHFFFAOYSA-N
MW624.67 g/mol
LogP2.59
Rot. Bonds8

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

N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide (PubChem CID 58440600) has the molecular formula C29H30F2N8O4S and a molecular weight of 624.67 g/mol. Its IUPAC name is N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide
PubChem CID58440600
Molecular FormulaC29H30F2N8O4S
Molecular Weight624.67 g/mol
Exact Mass624.21
IUPAC NameN-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Cc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC(=O)c3cnc[nH]3)c2)CC1
InChIInChI=1S/C29H30F2N8O4S/c1-37-6-8-38(9-7-37)20-2-3-22(25(13-20)34-29(41)27-15-32-17-33-27)28(40)14-26-23-16-39(5-4-24(23)35-36-26)44(42,43)21-11-18(30)10-19(31)12-21/h2-3,10-13,15,17H,4-9,14,16H2,1H3,(H,32,33)(H,34,41)(H,35,36)
InChIKeyANRQYPSHPBBHSQ-UHFFFAOYSA-N
XLogP2.59
TPSA147.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.67
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide (CID 58440600) is N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide is CN1CCN(c2ccc(C(=O)Cc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC(=O)c3cnc[nH]3)c2)CC1.
What is the InChIKey of N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
The InChIKey is ANRQYPSHPBBHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N8O4S/c1-37-6-8-38(9-7-37)20-2-3-22(25(13-20)34-29(41)27-15-32-17-33-27)28(40)14-26-23-16-39(5-4-24(23)35-36-26)44(42,43)21-11-18(30)10-19(31)12-21/h2-3,10-13,15,17H,4-9,14,16H2,1H3,(H,32,33)(H,34,41)(H,35,36).
What are the key properties of N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide has a molecular weight of 624.67 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]acetyl]-5-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 58440600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).