3-[[(3S,3aS,5S,6aS)-3-[[(3S)-oxolan-3-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]-6-(2-methylindazol-5-yl)pyridazine-4-carbonitrile

C25H29N7O — CID 168795143

IUPAC3-[[(3S,3aS,5S,6aS)-3-[[(3S)-oxolan-3-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]-6-(2-methylindazol-5-yl)pyridazine-4-carbonitrile
SMILESCn1cc2cc(-c3cc(C#N)c(N[C@H]4C[C@@H]5CN[C@@H](C[C@H]6CCOC6)[C@H]5C4)nn3)ccc2n1
InChIInChI=1S/C25H29N7O/c1-32-13-19-7-16(2-3-22(19)31-32)23-9-17(11-26)25(30-29-23)28-20-8-18-12-27-24(21(18)10-20)6-15-4-5-33-14-15/h2-3,7,9,13,15,18,20-21,24,27H,4-6,8,10,12,14H2,1H3,(H,28,30)/t15-,18-,20+,21+,24+/m1/s1
InChIKeyPADRPFIRSFSXLO-WVZPFBDSSA-N
MW443.56 g/mol
LogP3.11
Rot. Bonds5

About 3-[[(3S,3aS,5S,6aS)-3-[[(3S)-oxolan-3-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]-6-(2-methylindazol-5-yl)pyridazine-4-carbonitrile

3-[[(3S,3aS,5S,6aS)-3-[[(3S)-oxolan-3-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]-6-(2-methylindazol-5-yl)pyridazine-4-carbonitrile (PubChem CID 168795143) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 3-[[(3S,3aS,5S,6aS)-3-[[(3S)-oxolan-3-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]-6-(2-methylindazol-5-yl)pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[(3S,3aS,5S,6aS)-3-[[(3S)-oxolan-3-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]-6-(2-methylindazol-5-yl)pyridazine-4-carbonitrile
PubChem CID168795143
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name3-[[(3S,3aS,5S,6aS)-3-[[(3S)-oxolan-3-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]-6-(2-methylindazol-5-yl)pyridazine-4-carbonitrile
SMILESCn1cc2cc(-c3cc(C#N)c(N[C@H]4C[C@@H]5CN[C@@H](C[C@H]6CCOC6)[C@H]5C4)nn3)ccc2n1
InChIInChI=1S/C25H29N7O/c1-32-13-19-7-16(2-3-22(19)31-32)23-9-17(11-26)25(30-29-23)28-20-8-18-12-27-24(21(18)10-20)6-15-4-5-33-14-15/h2-3,7,9,13,15,18,20-21,24,27H,4-6,8,10,12,14H2,1H3,(H,28,30)/t15-,18-,20+,21+,24+/m1/s1
InChIKeyPADRPFIRSFSXLO-WVZPFBDSSA-N
XLogP3.11
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[(3S,3aS,5S,6aS)-3-[[(3S)-oxolan-3-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]-6-(2-methylindazol-5-yl)pyridazine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,3aS,5S,6aS)-3-[[(3S)-oxolan-3-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]-6-(2-methylindazol-5-yl)pyridazine-4-carbonitrile?
The IUPAC name of 3-[[(3S,3aS,5S,6aS)-3-[[(3S)-oxolan-3-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]-6-(2-methylindazol-5-yl)pyridazine-4-carbonitrile (CID 168795143) is 3-[[(3S,3aS,5S,6aS)-3-[[(3S)-oxolan-3-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]-6-(2-methylindazol-5-yl)pyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[(3S,3aS,5S,6aS)-3-[[(3S)-oxolan-3-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]-6-(2-methylindazol-5-yl)pyridazine-4-carbonitrile?
The canonical SMILES for 3-[[(3S,3aS,5S,6aS)-3-[[(3S)-oxolan-3-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]-6-(2-methylindazol-5-yl)pyridazine-4-carbonitrile is Cn1cc2cc(-c3cc(C#N)c(N[C@H]4C[C@@H]5CN[C@@H](C[C@H]6CCOC6)[C@H]5C4)nn3)ccc2n1.
What is the InChIKey of 3-[[(3S,3aS,5S,6aS)-3-[[(3S)-oxolan-3-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]-6-(2-methylindazol-5-yl)pyridazine-4-carbonitrile?
The InChIKey is PADRPFIRSFSXLO-WVZPFBDSSA-N. The full InChI is InChI=1S/C25H29N7O/c1-32-13-19-7-16(2-3-22(19)31-32)23-9-17(11-26)25(30-29-23)28-20-8-18-12-27-24(21(18)10-20)6-15-4-5-33-14-15/h2-3,7,9,13,15,18,20-21,24,27H,4-6,8,10,12,14H2,1H3,(H,28,30)/t15-,18-,20+,21+,24+/m1/s1.
What are the key properties of 3-[[(3S,3aS,5S,6aS)-3-[[(3S)-oxolan-3-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]-6-(2-methylindazol-5-yl)pyridazine-4-carbonitrile?
3-[[(3S,3aS,5S,6aS)-3-[[(3S)-oxolan-3-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]-6-(2-methylindazol-5-yl)pyridazine-4-carbonitrile has a molecular weight of 443.56 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,3aS,5S,6aS)-3-[[(3S)-oxolan-3-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]-6-(2-methylindazol-5-yl)pyridazine-4-carbonitrile is sourced from PubChem (CID 168795143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).