3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]-4-pyridinyl]methanone

C26H23F4N7O — CID 155539521

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]-4-pyridinyl]methanone
SMILESO=C(c1ccnc(Nc2cc3nc(-c4ccc(F)c(C(F)(F)F)c4)[nH]c3cn2)c1)N1CCN2CCCC2C1
InChIInChI=1S/C26H23F4N7O/c27-19-4-3-15(10-18(19)26(28,29)30)24-33-20-12-23(32-13-21(20)34-24)35-22-11-16(5-6-31-22)25(38)37-9-8-36-7-1-2-17(36)14-37/h3-6,10-13,17H,1-2,7-9,14H2,(H,33,34)(H,31,32,35)
InChIKeyUCROCGQMVITGTO-UHFFFAOYSA-N
MW525.51 g/mol
LogP4.84
Rot. Bonds4

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]-4-pyridinyl]methanone

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]-4-pyridinyl]methanone (PubChem CID 155539521) has the molecular formula C26H23F4N7O and a molecular weight of 525.51 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]-4-pyridinyl]methanone.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]-4-pyridinyl]methanone
PubChem CID155539521
Molecular FormulaC26H23F4N7O
Molecular Weight525.51 g/mol
Exact Mass525.19
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]-4-pyridinyl]methanone
SMILESO=C(c1ccnc(Nc2cc3nc(-c4ccc(F)c(C(F)(F)F)c4)[nH]c3cn2)c1)N1CCN2CCCC2C1
InChIInChI=1S/C26H23F4N7O/c27-19-4-3-15(10-18(19)26(28,29)30)24-33-20-12-23(32-13-21(20)34-24)35-22-11-16(5-6-31-22)25(38)37-9-8-36-7-1-2-17(36)14-37/h3-6,10-13,17H,1-2,7-9,14H2,(H,33,34)(H,31,32,35)
InChIKeyUCROCGQMVITGTO-UHFFFAOYSA-N
XLogP4.84
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.51
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]-4-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]-4-pyridinyl]methanone?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]-4-pyridinyl]methanone (CID 155539521) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]-4-pyridinyl]methanone.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]-4-pyridinyl]methanone?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]-4-pyridinyl]methanone is O=C(c1ccnc(Nc2cc3nc(-c4ccc(F)c(C(F)(F)F)c4)[nH]c3cn2)c1)N1CCN2CCCC2C1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]-4-pyridinyl]methanone?
The InChIKey is UCROCGQMVITGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N7O/c27-19-4-3-15(10-18(19)26(28,29)30)24-33-20-12-23(32-13-21(20)34-24)35-22-11-16(5-6-31-22)25(38)37-9-8-36-7-1-2-17(36)14-37/h3-6,10-13,17H,1-2,7-9,14H2,(H,33,34)(H,31,32,35).
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]-4-pyridinyl]methanone?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]-4-pyridinyl]methanone has a molecular weight of 525.51 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]-4-pyridinyl]methanone is sourced from PubChem (CID 155539521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).