4-[(1S)-1-(1,1-difluoroethyl)-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine

C31H35F3N8 — CID 122666568

IUPAC4-[(1S)-1-(1,1-difluoroethyl)-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESCCN1CC2CN(Cc3ccc(Nc4ncc(F)c(-c5cc(C)c6nc7n(c6c5)[C@H](C(C)(F)F)CC7)n4)nc3)CC2C1
InChIInChI=1S/C31H35F3N8/c1-4-40-14-21-16-41(17-22(21)15-40)13-19-5-7-26(35-11-19)37-30-36-12-23(32)29(39-30)20-9-18(2)28-24(10-20)42-25(31(3,33)34)6-8-27(42)38-28/h5,7,9-12,21-22,25H,4,6,8,13-17H2,1-3H3,(H,35,36,37,39)/t21?,22?,25-/m0/s1
InChIKeyPVGJSPRIOWPUFL-OWWUNANSSA-N
MW576.67 g/mol
LogP5.61
Rot. Bonds7

About 4-[(1S)-1-(1,1-difluoroethyl)-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine

4-[(1S)-1-(1,1-difluoroethyl)-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine (PubChem CID 122666568) has the molecular formula C31H35F3N8 and a molecular weight of 576.67 g/mol. Its IUPAC name is 4-[(1S)-1-(1,1-difluoroethyl)-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-[(1S)-1-(1,1-difluoroethyl)-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
PubChem CID122666568
Molecular FormulaC31H35F3N8
Molecular Weight576.67 g/mol
Exact Mass576.29
IUPAC Name4-[(1S)-1-(1,1-difluoroethyl)-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESCCN1CC2CN(Cc3ccc(Nc4ncc(F)c(-c5cc(C)c6nc7n(c6c5)[C@H](C(C)(F)F)CC7)n4)nc3)CC2C1
InChIInChI=1S/C31H35F3N8/c1-4-40-14-21-16-41(17-22(21)15-40)13-19-5-7-26(35-11-19)37-30-36-12-23(32)29(39-30)20-9-18(2)28-24(10-20)42-25(31(3,33)34)6-8-27(42)38-28/h5,7,9-12,21-22,25H,4,6,8,13-17H2,1-3H3,(H,35,36,37,39)/t21?,22?,25-/m0/s1
InChIKeyPVGJSPRIOWPUFL-OWWUNANSSA-N
XLogP5.61
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(1S)-1-(1,1-difluoroethyl)-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(1,1-difluoroethyl)-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-[(1S)-1-(1,1-difluoroethyl)-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine (CID 122666568) is 4-[(1S)-1-(1,1-difluoroethyl)-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-[(1S)-1-(1,1-difluoroethyl)-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-[(1S)-1-(1,1-difluoroethyl)-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine is CCN1CC2CN(Cc3ccc(Nc4ncc(F)c(-c5cc(C)c6nc7n(c6c5)[C@H](C(C)(F)F)CC7)n4)nc3)CC2C1.
What is the InChIKey of 4-[(1S)-1-(1,1-difluoroethyl)-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The InChIKey is PVGJSPRIOWPUFL-OWWUNANSSA-N. The full InChI is InChI=1S/C31H35F3N8/c1-4-40-14-21-16-41(17-22(21)15-40)13-19-5-7-26(35-11-19)37-30-36-12-23(32)29(39-30)20-9-18(2)28-24(10-20)42-25(31(3,33)34)6-8-27(42)38-28/h5,7,9-12,21-22,25H,4,6,8,13-17H2,1-3H3,(H,35,36,37,39)/t21?,22?,25-/m0/s1.
What are the key properties of 4-[(1S)-1-(1,1-difluoroethyl)-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?
4-[(1S)-1-(1,1-difluoroethyl)-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine has a molecular weight of 576.67 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(1,1-difluoroethyl)-5-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 122666568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).