4-[(1S)-1-(difluoromethyl)-5-fluoro-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

C29H30F4N8 — CID 122657568

IUPAC4-[(1S)-1-(difluoromethyl)-5-fluoro-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(F)c6nc7n(c6c5)[C@H](C(F)F)CC7)n4)nc3)CC2C1
InChIInChI=1S/C29H30F4N8/c1-2-39-12-18-14-40(15-19(18)13-39)11-16-3-5-24(34-9-16)36-29-35-10-21(31)26(38-29)17-7-20(30)27-23(8-17)41-22(28(32)33)4-6-25(41)37-27/h3,5,7-10,18-19,22,28H,2,4,6,11-15H2,1H3,(H,34,35,36,38)/t18?,19?,22-/m0/s1
InChIKeyRFGGFIKBNREGFD-AJTFCVKESA-N
MW566.61 g/mol
LogP5.05
Rot. Bonds7

About 4-[(1S)-1-(difluoromethyl)-5-fluoro-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-(difluoromethyl)-5-fluoro-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 122657568) has the molecular formula C29H30F4N8 and a molecular weight of 566.61 g/mol. Its IUPAC name is 4-[(1S)-1-(difluoromethyl)-5-fluoro-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-(difluoromethyl)-5-fluoro-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 CID122657568
Molecular FormulaC29H30F4N8
Molecular Weight566.61 g/mol
Exact Mass566.25
IUPAC Name4-[(1S)-1-(difluoromethyl)-5-fluoro-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(F)c6nc7n(c6c5)[C@H](C(F)F)CC7)n4)nc3)CC2C1
InChIInChI=1S/C29H30F4N8/c1-2-39-12-18-14-40(15-19(18)13-39)11-16-3-5-24(34-9-16)36-29-35-10-21(31)26(38-29)17-7-20(30)27-23(8-17)41-22(28(32)33)4-6-25(41)37-27/h3,5,7-10,18-19,22,28H,2,4,6,11-15H2,1H3,(H,34,35,36,38)/t18?,19?,22-/m0/s1
InChIKeyRFGGFIKBNREGFD-AJTFCVKESA-N
XLogP5.05
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(1S)-1-(difluoromethyl)-5-fluoro-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-(difluoromethyl)-5-fluoro-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-(difluoromethyl)-5-fluoro-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 122657568) is 4-[(1S)-1-(difluoromethyl)-5-fluoro-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-(difluoromethyl)-5-fluoro-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-(difluoromethyl)-5-fluoro-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(F)c6nc7n(c6c5)[C@H](C(F)F)CC7)n4)nc3)CC2C1.
What is the InChIKey of 4-[(1S)-1-(difluoromethyl)-5-fluoro-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 RFGGFIKBNREGFD-AJTFCVKESA-N. The full InChI is InChI=1S/C29H30F4N8/c1-2-39-12-18-14-40(15-19(18)13-39)11-16-3-5-24(34-9-16)36-29-35-10-21(31)26(38-29)17-7-20(30)27-23(8-17)41-22(28(32)33)4-6-25(41)37-27/h3,5,7-10,18-19,22,28H,2,4,6,11-15H2,1H3,(H,34,35,36,38)/t18?,19?,22-/m0/s1.
What are the key properties of 4-[(1S)-1-(difluoromethyl)-5-fluoro-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-(difluoromethyl)-5-fluoro-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 566.61 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(difluoromethyl)-5-fluoro-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 122657568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).