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

C28H29F3N8 — CID 122657571

IUPAC5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCN1CC2CN(Cc3ccc(Nc4ncc(F)c(-c5cc(F)c6nc7n(c6c5)[C@H](CF)CC7)n4)nc3)CC2C1
InChIInChI=1S/C28H29F3N8/c1-37-12-18-14-38(15-19(18)13-37)11-16-2-4-24(32-9-16)34-28-33-10-22(31)26(36-28)17-6-21(30)27-23(7-17)39-20(8-29)3-5-25(39)35-27/h2,4,6-7,9-10,18-20H,3,5,8,11-15H2,1H3,(H,32,33,34,36)/t18?,19?,20-/m0/s1
InChIKeyXQOMVFIDSYDVBN-MHJFOBGBSA-N
MW534.59 g/mol
LogP4.36
Rot. Bonds6

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

5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 122657571) has the molecular formula C28H29F3N8 and a molecular weight of 534.59 g/mol. Its IUPAC name is 5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID122657571
Molecular FormulaC28H29F3N8
Molecular Weight534.59 g/mol
Exact Mass534.25
IUPAC Name5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
SMILESCN1CC2CN(Cc3ccc(Nc4ncc(F)c(-c5cc(F)c6nc7n(c6c5)[C@H](CF)CC7)n4)nc3)CC2C1
InChIInChI=1S/C28H29F3N8/c1-37-12-18-14-38(15-19(18)13-37)11-16-2-4-24(32-9-16)34-28-33-10-22(31)26(36-28)17-6-21(30)27-23(7-17)39-20(8-29)3-5-25(39)35-27/h2,4,6-7,9-10,18-20H,3,5,8,11-15H2,1H3,(H,32,33,34,36)/t18?,19?,20-/m0/s1
InChIKeyXQOMVFIDSYDVBN-MHJFOBGBSA-N
XLogP4.36
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (CID 122657571) is 5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is CN1CC2CN(Cc3ccc(Nc4ncc(F)c(-c5cc(F)c6nc7n(c6c5)[C@H](CF)CC7)n4)nc3)CC2C1.
What is the InChIKey of 5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is XQOMVFIDSYDVBN-MHJFOBGBSA-N. The full InChI is InChI=1S/C28H29F3N8/c1-37-12-18-14-38(15-19(18)13-37)11-16-2-4-24(32-9-16)34-28-33-10-22(31)26(36-28)17-6-21(30)27-23(7-17)39-20(8-29)3-5-25(39)35-27/h2,4,6-7,9-10,18-20H,3,5,8,11-15H2,1H3,(H,32,33,34,36)/t18?,19?,20-/m0/s1.
What are the key properties of 5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?
5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 534.59 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[(1S)-5-fluoro-1-(fluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 122657571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).