N-[[5-[1-[3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-enamide

C35H44F3N7O4S — CID 70292131

IUPACN-[[5-[1-[3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCc1cc(-c2nn(CC(O)CN3CCC(C4CNc5ncccc54)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F
InChIInChI=1S/C35H44F3N7O4S/c1-22(2)15-32(47)40-17-25-16-24(6-7-30(25)35(36,37)38)33-29-21-44(50(3,48)49)14-10-31(29)45(42-33)20-26(46)19-43-12-8-23(9-13-43)28-18-41-34-27(28)5-4-11-39-34/h4-7,11,15-16,23,26,28,46H,8-10,12-14,17-21H2,1-3H3,(H,39,41)(H,40,47)
InChIKeyADCWSVNUJQDWED-UHFFFAOYSA-N
MW715.84 g/mol
LogP4.15
Rot. Bonds10

About N-[[5-[1-[3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-enamide

N-[[5-[1-[3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-enamide (PubChem CID 70292131) has the molecular formula C35H44F3N7O4S and a molecular weight of 715.84 g/mol. Its IUPAC name is N-[[5-[1-[3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[[5-[1-[3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-enamide
PubChem CID70292131
Molecular FormulaC35H44F3N7O4S
Molecular Weight715.84 g/mol
Exact Mass715.31
IUPAC NameN-[[5-[1-[3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCc1cc(-c2nn(CC(O)CN3CCC(C4CNc5ncccc54)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F
InChIInChI=1S/C35H44F3N7O4S/c1-22(2)15-32(47)40-17-25-16-24(6-7-30(25)35(36,37)38)33-29-21-44(50(3,48)49)14-10-31(29)45(42-33)20-26(46)19-43-12-8-23(9-13-43)28-18-41-34-27(28)5-4-11-39-34/h4-7,11,15-16,23,26,28,46H,8-10,12-14,17-21H2,1-3H3,(H,39,41)(H,40,47)
InChIKeyADCWSVNUJQDWED-UHFFFAOYSA-N
XLogP4.15
TPSA132.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.84
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[[5-[1-[3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[1-[3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-enamide?
The IUPAC name of N-[[5-[1-[3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-enamide (CID 70292131) is N-[[5-[1-[3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[[5-[1-[3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[[5-[1-[3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-enamide is CC(C)=CC(=O)NCc1cc(-c2nn(CC(O)CN3CCC(C4CNc5ncccc54)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F.
What is the InChIKey of N-[[5-[1-[3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-enamide?
The InChIKey is ADCWSVNUJQDWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F3N7O4S/c1-22(2)15-32(47)40-17-25-16-24(6-7-30(25)35(36,37)38)33-29-21-44(50(3,48)49)14-10-31(29)45(42-33)20-26(46)19-43-12-8-23(9-13-43)28-18-41-34-27(28)5-4-11-39-34/h4-7,11,15-16,23,26,28,46H,8-10,12-14,17-21H2,1-3H3,(H,39,41)(H,40,47).
What are the key properties of N-[[5-[1-[3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-enamide?
N-[[5-[1-[3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-enamide has a molecular weight of 715.84 g/mol, XLogP of 4.15, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[1-[3-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-3-methylbut-2-enamide is sourced from PubChem (CID 70292131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).