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

C30H37F2N7O4S — CID 16665637

IUPACN-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C30H37F2N7O4S/c1-2-37-9-11-38(12-10-37)23-3-4-25(28(18-23)33-22-6-13-43-14-7-22)30(40)34-29-26-19-39(8-5-27(26)35-36-29)44(41,42)24-16-20(31)15-21(32)17-24/h3-4,15-18,22,33H,2,5-14,19H2,1H3,(H2,34,35,36,40)
InChIKeySEQBYHUJQOAUQK-UHFFFAOYSA-N
MW629.73 g/mol
LogP3.42
Rot. Bonds8

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

N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 16665637) has the molecular formula C30H37F2N7O4S and a molecular weight of 629.73 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-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID16665637
Molecular FormulaC30H37F2N7O4S
Molecular Weight629.73 g/mol
Exact Mass629.26
IUPAC NameN-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C30H37F2N7O4S/c1-2-37-9-11-38(12-10-37)23-3-4-25(28(18-23)33-22-6-13-43-14-7-22)30(40)34-29-26-19-39(8-5-27(26)35-36-29)44(41,42)24-16-20(31)15-21(32)17-24/h3-4,15-18,22,33H,2,5-14,19H2,1H3,(H2,34,35,36,40)
InChIKeySEQBYHUJQOAUQK-UHFFFAOYSA-N
XLogP3.42
TPSA122.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.73
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide with MolForge

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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-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 16665637) is N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)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-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)CC4)c(NC3CCOCC3)c2)CC1.
What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is SEQBYHUJQOAUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N7O4S/c1-2-37-9-11-38(12-10-37)23-3-4-25(28(18-23)33-22-6-13-43-14-7-22)30(40)34-29-26-19-39(8-5-27(26)35-36-29)44(41,42)24-16-20(31)15-21(32)17-24/h3-4,15-18,22,33H,2,5-14,19H2,1H3,(H2,34,35,36,40).
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-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 629.73 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-ethylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 16665637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).