[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone

C24H22FN5O2 — CID 92570293

IUPAC[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1cnccn1)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1)CN2C(=O)c1ccncc1
InChIInChI=1S/C24H22FN5O2/c25-18-3-1-16(2-4-18)19-15-30(23(31)17-5-8-26-9-6-17)22-7-12-29(14-20(19)22)24(32)21-13-27-10-11-28-21/h1-6,8-11,13,19-20,22H,7,12,14-15H2/t19-,20-,22-/m1/s1
InChIKeySKDQQAYNKJCETG-KCZVDYSFSA-N
MW431.47 g/mol
LogP2.78
Rot. Bonds3

About [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone

[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone (PubChem CID 92570293) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone
PubChem CID92570293
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1cnccn1)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1)CN2C(=O)c1ccncc1
InChIInChI=1S/C24H22FN5O2/c25-18-3-1-16(2-4-18)19-15-30(23(31)17-5-8-26-9-6-17)22-7-12-29(14-20(19)22)24(32)21-13-27-10-11-28-21/h1-6,8-11,13,19-20,22H,7,12,14-15H2/t19-,20-,22-/m1/s1
InChIKeySKDQQAYNKJCETG-KCZVDYSFSA-N
XLogP2.78
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone with MolForge

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Related Compounds

[(3R,3aR,7aS)-3-(4-fluorophenyl)-5-(1-methylimidazole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone
CID 92567301
[(3R,3aR,7aS)-3-(4-fluorophenyl)-1-(thiophene-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 92577099
1-[(3R,3aR,7aS)-1-benzoyl-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-pyridin-3-ylethanone
CID 92574091
[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone
CID 92571299
[(3S,3aS,7aR)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone
CID 71532162
[(3R,3aR,7aS)-5-(cyclopropylmethyl)-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-3-ylmethanone
CID 92570492
[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone
CID 53378287
[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 72843563
[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95532367
[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 110268757
[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 91946483
pyrazin-2-yl-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 95841608

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone (CID 92570293) is [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone is O=C(c1cnccn1)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1)CN2C(=O)c1ccncc1.
What is the InChIKey of [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is SKDQQAYNKJCETG-KCZVDYSFSA-N. The full InChI is InChI=1S/C24H22FN5O2/c25-18-3-1-16(2-4-18)19-15-30(23(31)17-5-8-26-9-6-17)22-7-12-29(14-20(19)22)24(32)21-13-27-10-11-28-21/h1-6,8-11,13,19-20,22H,7,12,14-15H2/t19-,20-,22-/m1/s1.
What are the key properties of [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone?
[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 431.47 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 92570293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).