(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C23H28F6N6O4 — CID 171694385

IUPAC(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC[C@H]3[C@H](C[C@@H](Cn4cccn4)N3CC3CC3)C2)nc1
InChIInChI=1S/C19H26N6.2C2HF3O2/c1-6-20-19(21-7-1)23-10-5-18-16(13-23)11-17(14-24-9-2-8-22-24)25(18)12-15-3-4-15;2*3-2(4,5)1(6)7/h1-2,6-9,15-18H,3-5,10-14H2;2*(H,6,7)/t16-,17+,18+;;/m1../s1
InChIKeyJCAYYEDSPBBEFT-AEZYREPJSA-N
MW566.50 g/mol
LogP3.32
Rot. Bonds5

About (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171694385) has the molecular formula C23H28F6N6O4 and a molecular weight of 566.50 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID171694385
Molecular FormulaC23H28F6N6O4
Molecular Weight566.50 g/mol
Exact Mass566.21
IUPAC Name(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC[C@H]3[C@H](C[C@@H](Cn4cccn4)N3CC3CC3)C2)nc1
InChIInChI=1S/C19H26N6.2C2HF3O2/c1-6-20-19(21-7-1)23-10-5-18-16(13-23)11-17(14-24-9-2-8-22-24)25(18)12-15-3-4-15;2*3-2(4,5)1(6)7/h1-2,6-9,15-18H,3-5,10-14H2;2*(H,6,7)/t16-,17+,18+;;/m1../s1
InChIKeyJCAYYEDSPBBEFT-AEZYREPJSA-N
XLogP3.32
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

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CID 118745915
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(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
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1-[(3aS,7aR)-5-(5-fluoropyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
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8-methyl-7-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
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(2S,3aR,7aS)-1-methyl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
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CID 155832272
(2S,3aR,7aS)-5-(5-ethylpyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155832555

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 171694385) is (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC[C@H]3[C@H](C[C@@H](Cn4cccn4)N3CC3CC3)C2)nc1.
What is the InChIKey of (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JCAYYEDSPBBEFT-AEZYREPJSA-N. The full InChI is InChI=1S/C19H26N6.2C2HF3O2/c1-6-20-19(21-7-1)23-10-5-18-16(13-23)11-17(14-24-9-2-8-22-24)25(18)12-15-3-4-15;2*3-2(4,5)1(6)7/h1-2,6-9,15-18H,3-5,10-14H2;2*(H,6,7)/t16-,17+,18+;;/m1../s1.
What are the key properties of (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 566.50 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171694385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).