2-[1-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-10-methyl-3-(1-methylindazol-5-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-triene-12,4'-piperidine]-3-yl]cyclobutyl]acetonitrile

C33H35F2N9O — CID 164943938

IUPAC2-[1-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-10-methyl-3-(1-methylindazol-5-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-triene-12,4'-piperidine]-3-yl]cyclobutyl]acetonitrile
SMILESCN1C(=O)C2(CCNCC2)c2c1cnc1c2C(c2ccc3c(cnn3C)c2)(C2(CC#N)CCC2)C(c2cnn(CC(F)F)c2)N1
InChIInChI=1S/C33H35F2N9O/c1-42-24-17-38-29-27(26(24)32(30(42)45)9-12-37-13-10-32)33(31(8-11-36)6-3-7-31,22-4-5-23-20(14-22)15-39-43(23)2)28(41-29)21-16-40-44(18-21)19-25(34)35/h4-5,14-18,25,28,37H,3,6-10,12-13,19H2,1-2H3,(H,38,41)
InChIKeyPFBPSNQPLJCOKP-UHFFFAOYSA-N
MW611.70 g/mol
LogP4.56
Rot. Bonds6

About 2-[1-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-10-methyl-3-(1-methylindazol-5-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-triene-12,4'-piperidine]-3-yl]cyclobutyl]acetonitrile

2-[1-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-10-methyl-3-(1-methylindazol-5-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-triene-12,4'-piperidine]-3-yl]cyclobutyl]acetonitrile (PubChem CID 164943938) has the molecular formula C33H35F2N9O and a molecular weight of 611.70 g/mol. Its IUPAC name is 2-[1-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-10-methyl-3-(1-methylindazol-5-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-triene-12,4'-piperidine]-3-yl]cyclobutyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-10-methyl-3-(1-methylindazol-5-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-triene-12,4'-piperidine]-3-yl]cyclobutyl]acetonitrile
PubChem CID164943938
Molecular FormulaC33H35F2N9O
Molecular Weight611.70 g/mol
Exact Mass611.29
IUPAC Name2-[1-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-10-methyl-3-(1-methylindazol-5-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-triene-12,4'-piperidine]-3-yl]cyclobutyl]acetonitrile
SMILESCN1C(=O)C2(CCNCC2)c2c1cnc1c2C(c2ccc3c(cnn3C)c2)(C2(CC#N)CCC2)C(c2cnn(CC(F)F)c2)N1
InChIInChI=1S/C33H35F2N9O/c1-42-24-17-38-29-27(26(24)32(30(42)45)9-12-37-13-10-32)33(31(8-11-36)6-3-7-31,22-4-5-23-20(14-22)15-39-43(23)2)28(41-29)21-16-40-44(18-21)19-25(34)35/h4-5,14-18,25,28,37H,3,6-10,12-13,19H2,1-2H3,(H,38,41)
InChIKeyPFBPSNQPLJCOKP-UHFFFAOYSA-N
XLogP4.56
TPSA116.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.70
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[1-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-10-methyl-3-(1-methylindazol-5-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-triene-12,4'-piperidine]-3-yl]cyclobutyl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-10-methyl-3-(1-methylindazol-5-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-triene-12,4'-piperidine]-3-yl]cyclobutyl]acetonitrile?
The IUPAC name of 2-[1-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-10-methyl-3-(1-methylindazol-5-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-triene-12,4'-piperidine]-3-yl]cyclobutyl]acetonitrile (CID 164943938) is 2-[1-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-10-methyl-3-(1-methylindazol-5-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-triene-12,4'-piperidine]-3-yl]cyclobutyl]acetonitrile.
What is the SMILES notation for 2-[1-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-10-methyl-3-(1-methylindazol-5-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-triene-12,4'-piperidine]-3-yl]cyclobutyl]acetonitrile?
The canonical SMILES for 2-[1-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-10-methyl-3-(1-methylindazol-5-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-triene-12,4'-piperidine]-3-yl]cyclobutyl]acetonitrile is CN1C(=O)C2(CCNCC2)c2c1cnc1c2C(c2ccc3c(cnn3C)c2)(C2(CC#N)CCC2)C(c2cnn(CC(F)F)c2)N1.
What is the InChIKey of 2-[1-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-10-methyl-3-(1-methylindazol-5-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-triene-12,4'-piperidine]-3-yl]cyclobutyl]acetonitrile?
The InChIKey is PFBPSNQPLJCOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N9O/c1-42-24-17-38-29-27(26(24)32(30(42)45)9-12-37-13-10-32)33(31(8-11-36)6-3-7-31,22-4-5-23-20(14-22)15-39-43(23)2)28(41-29)21-16-40-44(18-21)19-25(34)35/h4-5,14-18,25,28,37H,3,6-10,12-13,19H2,1-2H3,(H,38,41).
What are the key properties of 2-[1-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-10-methyl-3-(1-methylindazol-5-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-triene-12,4'-piperidine]-3-yl]cyclobutyl]acetonitrile?
2-[1-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-10-methyl-3-(1-methylindazol-5-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-triene-12,4'-piperidine]-3-yl]cyclobutyl]acetonitrile has a molecular weight of 611.70 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[1-(2,2-difluoroethyl)pyrazol-4-yl]-10-methyl-3-(1-methylindazol-5-yl)-11-oxospiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8-triene-12,4'-piperidine]-3-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 164943938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).