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

C27H25F5N8 — CID 122657574

IUPACN-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine
SMILESFc1cnc(Nc2ccc(CN3CC4CNCC4C3)cn2)nc1-c1cc(F)c2nc3n(c2c1)[C@H](C(F)(F)F)CC3
InChIInChI=1S/C27H25F5N8/c28-18-5-15(6-20-25(18)37-23-4-2-21(40(20)23)27(30,31)32)24-19(29)10-35-26(38-24)36-22-3-1-14(7-34-22)11-39-12-16-8-33-9-17(16)13-39/h1,3,5-7,10,16-17,21,33H,2,4,8-9,11-13H2,(H,34,35,36,38)/t16?,17?,21-/m0/s1
InChIKeyFAGIAINHMSTZPP-BPZDKFOGSA-N
MW556.54 g/mol
LogP4.61
Rot. Bonds5

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

N-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine (PubChem CID 122657574) has the molecular formula C27H25F5N8 and a molecular weight of 556.54 g/mol. Its IUPAC name is N-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine
PubChem CID122657574
Molecular FormulaC27H25F5N8
Molecular Weight556.54 g/mol
Exact Mass556.21
IUPAC NameN-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine
SMILESFc1cnc(Nc2ccc(CN3CC4CNCC4C3)cn2)nc1-c1cc(F)c2nc3n(c2c1)[C@H](C(F)(F)F)CC3
InChIInChI=1S/C27H25F5N8/c28-18-5-15(6-20-25(18)37-23-4-2-21(40(20)23)27(30,31)32)24-19(29)10-35-26(38-24)36-22-3-1-14(7-34-22)11-39-12-16-8-33-9-17(16)13-39/h1,3,5-7,10,16-17,21,33H,2,4,8-9,11-13H2,(H,34,35,36,38)/t16?,17?,21-/m0/s1
InChIKeyFAGIAINHMSTZPP-BPZDKFOGSA-N
XLogP4.61
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.54
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine?
The IUPAC name of N-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine (CID 122657574) is N-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine?
The canonical SMILES for N-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine is Fc1cnc(Nc2ccc(CN3CC4CNCC4C3)cn2)nc1-c1cc(F)c2nc3n(c2c1)[C@H](C(F)(F)F)CC3.
What is the InChIKey of N-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine?
The InChIKey is FAGIAINHMSTZPP-BPZDKFOGSA-N. The full InChI is InChI=1S/C27H25F5N8/c28-18-5-15(6-20-25(18)37-23-4-2-21(40(20)23)27(30,31)32)24-19(29)10-35-26(38-24)36-22-3-1-14(7-34-22)11-39-12-16-8-33-9-17(16)13-39/h1,3,5-7,10,16-17,21,33H,2,4,8-9,11-13H2,(H,34,35,36,38)/t16?,17?,21-/m0/s1.
What are the key properties of N-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine?
N-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine has a molecular weight of 556.54 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine is sourced from PubChem (CID 122657574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).