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

C31H41F2N7O4S — CID 16665945

IUPAC4-[2-(diethylamino)ethyl-methylamino]-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide
SMILESCCN(CC)CCN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3)c(NC2CCOCC2)c1
InChIInChI=1S/C31H41F2N7O4S/c1-4-39(5-2)13-12-38(3)24-6-7-26(29(19-24)34-23-9-14-44-15-10-23)31(41)35-30-27-20-40(11-8-28(27)36-37-30)45(42,43)25-17-21(32)16-22(33)18-25/h6-7,16-19,23,34H,4-5,8-15,20H2,1-3H3,(H2,35,36,37,41)
InChIKeyDSCBFLUHOCRTRF-UHFFFAOYSA-N
MW645.78 g/mol
LogP4.06
Rot. Bonds12

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

4-[2-(diethylamino)ethyl-methylamino]-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 16665945) has the molecular formula C31H41F2N7O4S and a molecular weight of 645.78 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethyl-methylamino]-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound Name4-[2-(diethylamino)ethyl-methylamino]-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide
PubChem CID16665945
Molecular FormulaC31H41F2N7O4S
Molecular Weight645.78 g/mol
Exact Mass645.29
IUPAC Name4-[2-(diethylamino)ethyl-methylamino]-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide
SMILESCCN(CC)CCN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3)c(NC2CCOCC2)c1
InChIInChI=1S/C31H41F2N7O4S/c1-4-39(5-2)13-12-38(3)24-6-7-26(29(19-24)34-23-9-14-44-15-10-23)31(41)35-30-27-20-40(11-8-28(27)36-37-30)45(42,43)25-17-21(32)16-22(33)18-25/h6-7,16-19,23,34H,4-5,8-15,20H2,1-3H3,(H2,35,36,37,41)
InChIKeyDSCBFLUHOCRTRF-UHFFFAOYSA-N
XLogP4.06
TPSA122.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.78
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)ethyl-methylamino]-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide?
The IUPAC name of 4-[2-(diethylamino)ethyl-methylamino]-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide (CID 16665945) is 4-[2-(diethylamino)ethyl-methylamino]-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for 4-[2-(diethylamino)ethyl-methylamino]-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for 4-[2-(diethylamino)ethyl-methylamino]-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide is CCN(CC)CCN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)CC3)c(NC2CCOCC2)c1.
What is the InChIKey of 4-[2-(diethylamino)ethyl-methylamino]-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide?
The InChIKey is DSCBFLUHOCRTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2N7O4S/c1-4-39(5-2)13-12-38(3)24-6-7-26(29(19-24)34-23-9-14-44-15-10-23)31(41)35-30-27-20-40(11-8-28(27)36-37-30)45(42,43)25-17-21(32)16-22(33)18-25/h6-7,16-19,23,34H,4-5,8-15,20H2,1-3H3,(H2,35,36,37,41).
What are the key properties of 4-[2-(diethylamino)ethyl-methylamino]-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide?
4-[2-(diethylamino)ethyl-methylamino]-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 645.78 g/mol, XLogP of 4.06, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethyl-methylamino]-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 16665945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).