4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-N-methyl-3-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrido[2,3-b]indol-8-amine

C25H24F2N8 — CID 156778411

IUPAC4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-N-methyl-3-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrido[2,3-b]indol-8-amine
SMILESCNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cnc4ccnn4c3)c(N3CC[C@H]4CN(C)C[C@H]43)c12
InChIInChI=1S/C25H24F2N8/c1-28-17-7-16(26)22(27)20-21-24(34-6-4-13-10-33(2)12-18(13)34)15(9-30-25(21)32-23(17)20)14-8-29-19-3-5-31-35(19)11-14/h3,5,7-9,11,13,18,28H,4,6,10,12H2,1-2H3,(H,30,32)/t13-,18+/m0/s1
InChIKeyGCAVAMZPRVPEML-SCLBCKFNSA-N
MW474.52 g/mol
LogP3.89
Rot. Bonds3

About 4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-N-methyl-3-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrido[2,3-b]indol-8-amine

4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-N-methyl-3-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrido[2,3-b]indol-8-amine (PubChem CID 156778411) has the molecular formula C25H24F2N8 and a molecular weight of 474.52 g/mol. Its IUPAC name is 4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-N-methyl-3-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrido[2,3-b]indol-8-amine.

Molecular Properties

Compound Name4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-N-methyl-3-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrido[2,3-b]indol-8-amine
PubChem CID156778411
Molecular FormulaC25H24F2N8
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC Name4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-N-methyl-3-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrido[2,3-b]indol-8-amine
SMILESCNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cnc4ccnn4c3)c(N3CC[C@H]4CN(C)C[C@H]43)c12
InChIInChI=1S/C25H24F2N8/c1-28-17-7-16(26)22(27)20-21-24(34-6-4-13-10-33(2)12-18(13)34)15(9-30-25(21)32-23(17)20)14-8-29-19-3-5-31-35(19)11-14/h3,5,7-9,11,13,18,28H,4,6,10,12H2,1-2H3,(H,30,32)/t13-,18+/m0/s1
InChIKeyGCAVAMZPRVPEML-SCLBCKFNSA-N
XLogP3.89
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-N-methyl-3-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrido[2,3-b]indol-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-N-methyl-3-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrido[2,3-b]indol-8-amine?
The IUPAC name of 4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-N-methyl-3-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrido[2,3-b]indol-8-amine (CID 156778411) is 4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-N-methyl-3-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrido[2,3-b]indol-8-amine.
What is the SMILES notation for 4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-N-methyl-3-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrido[2,3-b]indol-8-amine?
The canonical SMILES for 4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-N-methyl-3-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrido[2,3-b]indol-8-amine is CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cnc4ccnn4c3)c(N3CC[C@H]4CN(C)C[C@H]43)c12.
What is the InChIKey of 4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-N-methyl-3-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrido[2,3-b]indol-8-amine?
The InChIKey is GCAVAMZPRVPEML-SCLBCKFNSA-N. The full InChI is InChI=1S/C25H24F2N8/c1-28-17-7-16(26)22(27)20-21-24(34-6-4-13-10-33(2)12-18(13)34)15(9-30-25(21)32-23(17)20)14-8-29-19-3-5-31-35(19)11-14/h3,5,7-9,11,13,18,28H,4,6,10,12H2,1-2H3,(H,30,32)/t13-,18+/m0/s1.
What are the key properties of 4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-N-methyl-3-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrido[2,3-b]indol-8-amine?
4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-N-methyl-3-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrido[2,3-b]indol-8-amine has a molecular weight of 474.52 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-N-methyl-3-pyrazolo[1,5-a]pyrimidin-6-yl-9H-pyrido[2,3-b]indol-8-amine is sourced from PubChem (CID 156778411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).