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

C17H21FN6O — CID 133139793

IUPAC1-[(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
SMILESCC(=O)N1C(Cn2cccn2)C[C@H]2CN(c3ncc(F)cn3)CC[C@H]21
InChIInChI=1S/C17H21FN6O/c1-12(25)24-15(11-23-5-2-4-21-23)7-13-10-22(6-3-16(13)24)17-19-8-14(18)9-20-17/h2,4-5,8-9,13,15-16H,3,6-7,10-11H2,1H3/t13-,15?,16+/m0/s1
InChIKeyRBLLVUFEQBMIPQ-ZNZOUBGRSA-N
MW344.39 g/mol
LogP1.33
Rot. Bonds3

About 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

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 (PubChem CID 133139793) has the molecular formula C17H21FN6O and a molecular weight of 344.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID133139793
Molecular FormulaC17H21FN6O
Molecular Weight344.39 g/mol
Exact Mass344.18
IUPAC Name1-[(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
SMILESCC(=O)N1C(Cn2cccn2)C[C@H]2CN(c3ncc(F)cn3)CC[C@H]21
InChIInChI=1S/C17H21FN6O/c1-12(25)24-15(11-23-5-2-4-21-23)7-13-10-22(6-3-16(13)24)17-19-8-14(18)9-20-17/h2,4-5,8-9,13,15-16H,3,6-7,10-11H2,1H3/t13-,15?,16+/m0/s1
InChIKeyRBLLVUFEQBMIPQ-ZNZOUBGRSA-N
XLogP1.33
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-(4-{1-[3-(1H-pyrazol-1-yl)propanoyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine
CID 45206678
1-[(2S,3aR,7aS)-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 97386843
(2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 97460154
1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 97460163
1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 98777348
Cyclopentyl-(4-pyrazolo[1,5-a]pyrimidin-7-ylpiperazin-1-yl)methanone
CID 110874054
(2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 127022561
1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 127023469
1-[(2S)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 134689404
(2S)-5-(5-fluoropyrimidin-2-yl)-1-methyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 134690565
N-{[(2S,4S)-4-fluoro-1-(pyrimidin-4-yl)pyrrolidin-2-yl]methyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide
CID 128990582
2-{[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl}-6-(1H-pyrazol-1-yl)-2,3-dihydropyridazin-3-one
CID 126855717

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 133139793) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1C(Cn2cccn2)C[C@H]2CN(c3ncc(F)cn3)CC[C@H]21.
What is the InChIKey of 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?
The InChIKey is RBLLVUFEQBMIPQ-ZNZOUBGRSA-N. The full InChI is InChI=1S/C17H21FN6O/c1-12(25)24-15(11-23-5-2-4-21-23)7-13-10-22(6-3-16(13)24)17-19-8-14(18)9-20-17/h2,4-5,8-9,13,15-16H,3,6-7,10-11H2,1H3/t13-,15?,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 344.39 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133139793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).