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

C28H32F2N6O5S — CID 16665638

IUPACN-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide
SMILESO=C(Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2)c1ccc(N2CCOCC2)cc1NC1CCOCC1
InChIInChI=1S/C28H32F2N6O5S/c29-18-13-19(30)15-22(14-18)42(38,39)36-6-3-25-24(17-36)27(34-33-25)32-28(37)23-2-1-21(35-7-11-41-12-8-35)16-26(23)31-20-4-9-40-10-5-20/h1-2,13-16,20,31H,3-12,17H2,(H2,32,33,34,37)
InChIKeySIILBVGMLFPMDV-UHFFFAOYSA-N
MW602.66 g/mol
LogP3.11
Rot. Bonds7

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

N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide (PubChem CID 16665638) has the molecular formula C28H32F2N6O5S and a molecular weight of 602.66 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-morpholin-4-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-morpholin-4-yl-2-(oxan-4-ylamino)benzamide
PubChem CID16665638
Molecular FormulaC28H32F2N6O5S
Molecular Weight602.66 g/mol
Exact Mass602.21
IUPAC NameN-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide
SMILESO=C(Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2)c1ccc(N2CCOCC2)cc1NC1CCOCC1
InChIInChI=1S/C28H32F2N6O5S/c29-18-13-19(30)15-22(14-18)42(38,39)36-6-3-25-24(17-36)27(34-33-25)32-28(37)23-2-1-21(35-7-11-41-12-8-35)16-26(23)31-20-4-9-40-10-5-20/h1-2,13-16,20,31H,3-12,17H2,(H2,32,33,34,37)
InChIKeySIILBVGMLFPMDV-UHFFFAOYSA-N
XLogP3.11
TPSA128.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.66
LogP ≤ 53.11
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-morpholin-4-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-morpholin-4-yl-2-(oxan-4-ylamino)benzamide (CID 16665638) is N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-morpholin-4-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-morpholin-4-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-morpholin-4-yl-2-(oxan-4-ylamino)benzamide is O=C(Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)CC2)c1ccc(N2CCOCC2)cc1NC1CCOCC1.
What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide?
The InChIKey is SIILBVGMLFPMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O5S/c29-18-13-19(30)15-22(14-18)42(38,39)36-6-3-25-24(17-36)27(34-33-25)32-28(37)23-2-1-21(35-7-11-41-12-8-35)16-26(23)31-20-4-9-40-10-5-20/h1-2,13-16,20,31H,3-12,17H2,(H2,32,33,34,37).
What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide?
N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide has a molecular weight of 602.66 g/mol, XLogP of 3.11, 7 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-morpholin-4-yl-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 16665638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).