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

C30H39F2N7O4S — CID 16665866

IUPACN-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide
SMILESCN(C)CCCN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3)c(NC2CCOCC2)c1
InChIInChI=1S/C30H39F2N7O4S/c1-37(2)10-4-11-38(3)23-5-6-25(28(18-23)33-22-8-13-43-14-9-22)30(40)34-29-26-19-39(12-7-27(26)35-36-29)44(41,42)24-16-20(31)15-21(32)17-24/h5-6,15-18,22,33H,4,7-14,19H2,1-3H3,(H2,34,35,36,40)
InChIKeyCSRWWTXRPSGVBK-UHFFFAOYSA-N
MW631.75 g/mol
LogP3.67
Rot. Bonds11

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

N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide (PubChem CID 16665866) has the molecular formula C30H39F2N7O4S and a molecular weight of 631.75 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-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-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide
PubChem CID16665866
Molecular FormulaC30H39F2N7O4S
Molecular Weight631.75 g/mol
Exact Mass631.28
IUPAC NameN-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide
SMILESCN(C)CCCN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3)c(NC2CCOCC2)c1
InChIInChI=1S/C30H39F2N7O4S/c1-37(2)10-4-11-38(3)23-5-6-25(28(18-23)33-22-8-13-43-14-9-22)30(40)34-29-26-19-39(12-7-27(26)35-36-29)44(41,42)24-16-20(31)15-21(32)17-24/h5-6,15-18,22,33H,4,7-14,19H2,1-3H3,(H2,34,35,36,40)
InChIKeyCSRWWTXRPSGVBK-UHFFFAOYSA-N
XLogP3.67
TPSA122.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.75
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-[3-(dimethylamino)propyl-methylamino]-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-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide (CID 16665866) is N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-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-[3-(dimethylamino)propyl-methylamino]-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-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide is CN(C)CCCN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3)c(NC2CCOCC2)c1.
What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide?
The InChIKey is CSRWWTXRPSGVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2N7O4S/c1-37(2)10-4-11-38(3)23-5-6-25(28(18-23)33-22-8-13-43-14-9-22)30(40)34-29-26-19-39(12-7-27(26)35-36-29)44(41,42)24-16-20(31)15-21(32)17-24/h5-6,15-18,22,33H,4,7-14,19H2,1-3H3,(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-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide?
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide has a molecular weight of 631.75 g/mol, XLogP of 3.67, 11 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-[3-(dimethylamino)propyl-methylamino]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 16665866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).