4-cyclopropyl-6-[3-(3-fluorocyclobutyl)cyclohexyl]-2-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one

C26H36FN3O — CID 170736997

IUPAC4-cyclopropyl-6-[3-(3-fluorocyclobutyl)cyclohexyl]-2-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESO=c1c2[nH]c(CN3CCCCC3)cc2c(C2CC2)cn1C1CCCC(C2CC(F)C2)C1
InChIInChI=1S/C26H36FN3O/c27-20-11-19(12-20)18-5-4-6-22(13-18)30-16-24(17-7-8-17)23-14-21(28-25(23)26(30)31)15-29-9-2-1-3-10-29/h14,16-20,22,28H,1-13,15H2
InChIKeyNFDJFUXCFVJPSK-UHFFFAOYSA-N
MW425.59 g/mol
LogP5.67
Rot. Bonds5

About 4-cyclopropyl-6-[3-(3-fluorocyclobutyl)cyclohexyl]-2-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one

4-cyclopropyl-6-[3-(3-fluorocyclobutyl)cyclohexyl]-2-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 170736997) has the molecular formula C26H36FN3O and a molecular weight of 425.59 g/mol. Its IUPAC name is 4-cyclopropyl-6-[3-(3-fluorocyclobutyl)cyclohexyl]-2-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-cyclopropyl-6-[3-(3-fluorocyclobutyl)cyclohexyl]-2-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID170736997
Molecular FormulaC26H36FN3O
Molecular Weight425.59 g/mol
Exact Mass425.28
IUPAC Name4-cyclopropyl-6-[3-(3-fluorocyclobutyl)cyclohexyl]-2-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESO=c1c2[nH]c(CN3CCCCC3)cc2c(C2CC2)cn1C1CCCC(C2CC(F)C2)C1
InChIInChI=1S/C26H36FN3O/c27-20-11-19(12-20)18-5-4-6-22(13-18)30-16-24(17-7-8-17)23-14-21(28-25(23)26(30)31)15-29-9-2-1-3-10-29/h14,16-20,22,28H,1-13,15H2
InChIKeyNFDJFUXCFVJPSK-UHFFFAOYSA-N
XLogP5.67
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-[3-(3-fluorocyclobutyl)cyclohexyl]-2-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-cyclopropyl-6-[3-(3-fluorocyclobutyl)cyclohexyl]-2-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one (CID 170736997) is 4-cyclopropyl-6-[3-(3-fluorocyclobutyl)cyclohexyl]-2-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-cyclopropyl-6-[3-(3-fluorocyclobutyl)cyclohexyl]-2-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-cyclopropyl-6-[3-(3-fluorocyclobutyl)cyclohexyl]-2-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one is O=c1c2[nH]c(CN3CCCCC3)cc2c(C2CC2)cn1C1CCCC(C2CC(F)C2)C1.
What is the InChIKey of 4-cyclopropyl-6-[3-(3-fluorocyclobutyl)cyclohexyl]-2-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is NFDJFUXCFVJPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O/c27-20-11-19(12-20)18-5-4-6-22(13-18)30-16-24(17-7-8-17)23-14-21(28-25(23)26(30)31)15-29-9-2-1-3-10-29/h14,16-20,22,28H,1-13,15H2.
What are the key properties of 4-cyclopropyl-6-[3-(3-fluorocyclobutyl)cyclohexyl]-2-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one?
4-cyclopropyl-6-[3-(3-fluorocyclobutyl)cyclohexyl]-2-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 425.59 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6-[3-(3-fluorocyclobutyl)cyclohexyl]-2-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 170736997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).