N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-piperidin-4-ylpyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide

C29H31F3N6O2S — CID 66729617

IUPACN-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-piperidin-4-ylpyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCC(C)(C)Nc1cc(-c2cn(C3CCNCC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)ccn1
InChIInChI=1S/C29H31F3N6O2S/c1-29(2,3)35-26-15-18(9-14-34-26)22-17-38(20-10-12-33-13-11-20)36-28(22)21-5-4-6-24(27(21)32)37-41(39,40)25-16-19(30)7-8-23(25)31/h4-9,14-17,20,33,37H,10-13H2,1-3H3,(H,34,35)
InChIKeyBUCZLSQQSBGPTH-UHFFFAOYSA-N
MW584.67 g/mol
LogP5.97
Rot. Bonds7

About N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-piperidin-4-ylpyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide

N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-piperidin-4-ylpyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 66729617) has the molecular formula C29H31F3N6O2S and a molecular weight of 584.67 g/mol. Its IUPAC name is N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-piperidin-4-ylpyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-piperidin-4-ylpyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
PubChem CID66729617
Molecular FormulaC29H31F3N6O2S
Molecular Weight584.67 g/mol
Exact Mass584.22
IUPAC NameN-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-piperidin-4-ylpyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCC(C)(C)Nc1cc(-c2cn(C3CCNCC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)ccn1
InChIInChI=1S/C29H31F3N6O2S/c1-29(2,3)35-26-15-18(9-14-34-26)22-17-38(20-10-12-33-13-11-20)36-28(22)21-5-4-6-24(27(21)32)37-41(39,40)25-16-19(30)7-8-23(25)31/h4-9,14-17,20,33,37H,10-13H2,1-3H3,(H,34,35)
InChIKeyBUCZLSQQSBGPTH-UHFFFAOYSA-N
XLogP5.97
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-piperidin-4-ylpyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-piperidin-4-ylpyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide (CID 66729617) is N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-piperidin-4-ylpyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-piperidin-4-ylpyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-piperidin-4-ylpyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide is CC(C)(C)Nc1cc(-c2cn(C3CCNCC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)ccn1.
What is the InChIKey of N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-piperidin-4-ylpyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is BUCZLSQQSBGPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O2S/c1-29(2,3)35-26-15-18(9-14-34-26)22-17-38(20-10-12-33-13-11-20)36-28(22)21-5-4-6-24(27(21)32)37-41(39,40)25-16-19(30)7-8-23(25)31/h4-9,14-17,20,33,37H,10-13H2,1-3H3,(H,34,35).
What are the key properties of N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-piperidin-4-ylpyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide?
N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-piperidin-4-ylpyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 584.67 g/mol, XLogP of 5.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-(tert-butylamino)-4-pyridinyl]-1-piperidin-4-ylpyrazol-3-yl]-2-fluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 66729617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).