morpholin-4-yl-[5-(pyridin-4-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C20H21F6N5O6 — CID 155823743

IUPACmorpholin-4-yl-[5-(pyridin-4-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1n[nH]c2c1CN(Cc1ccncc1)C2)N1CCOCC1
InChIInChI=1S/C16H19N5O2.2C2HF3O2/c22-16(21-5-7-23-8-6-21)15-13-10-20(11-14(13)18-19-15)9-12-1-3-17-4-2-12;2*3-2(4,5)1(6)7/h1-4H,5-11H2,(H,18,19);2*(H,6,7)
InChIKeyYKUGNDGXBGFPDY-UHFFFAOYSA-N
MW541.41 g/mol
LogP2.06
Rot. Bonds3

About morpholin-4-yl-[5-(pyridin-4-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)

morpholin-4-yl-[5-(pyridin-4-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823743) has the molecular formula C20H21F6N5O6 and a molecular weight of 541.41 g/mol. Its IUPAC name is morpholin-4-yl-[5-(pyridin-4-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namemorpholin-4-yl-[5-(pyridin-4-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155823743
Molecular FormulaC20H21F6N5O6
Molecular Weight541.41 g/mol
Exact Mass541.14
IUPAC Namemorpholin-4-yl-[5-(pyridin-4-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1n[nH]c2c1CN(Cc1ccncc1)C2)N1CCOCC1
InChIInChI=1S/C16H19N5O2.2C2HF3O2/c22-16(21-5-7-23-8-6-21)15-13-10-20(11-14(13)18-19-15)9-12-1-3-17-4-2-12;2*3-2(4,5)1(6)7/h1-4H,5-11H2,(H,18,19);2*(H,6,7)
InChIKeyYKUGNDGXBGFPDY-UHFFFAOYSA-N
XLogP2.06
TPSA148.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.41
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze morpholin-4-yl-[5-(pyridin-4-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

[5-[(5-methylfuran-2-yl)methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 97389040
morpholin-4-yl-[5-(oxan-4-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
CID 97408303
morpholin-4-yl-[6-(thiophen-3-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone
CID 97408296
[6-[(4-methoxyphenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155847343
N,N-dimethyl-5-(pyridin-4-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 97388926
(4-ethylphenyl)-[3-(morpholine-4-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 91914447
[5-[(5-ethylfuran-2-yl)methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 97461984
ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate
CID 169016643
(3,4-dimethylphenyl)-[11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155856866
morpholin-4-yl-[1-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]pyrazol-4-yl]methanone
CID 118526485
1-[3-(morpholine-4-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 97461866
(4-methylpiperazin-1-yl)-[6-(pyridin-3-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone
CID 97389003

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[5-(pyridin-4-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of morpholin-4-yl-[5-(pyridin-4-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 155823743) is morpholin-4-yl-[5-(pyridin-4-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for morpholin-4-yl-[5-(pyridin-4-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for morpholin-4-yl-[5-(pyridin-4-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1n[nH]c2c1CN(Cc1ccncc1)C2)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[5-(pyridin-4-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YKUGNDGXBGFPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2.2C2HF3O2/c22-16(21-5-7-23-8-6-21)15-13-10-20(11-14(13)18-19-15)9-12-1-3-17-4-2-12;2*3-2(4,5)1(6)7/h1-4H,5-11H2,(H,18,19);2*(H,6,7).
What are the key properties of morpholin-4-yl-[5-(pyridin-4-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
morpholin-4-yl-[5-(pyridin-4-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 541.41 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[5-(pyridin-4-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).