(2-fluorophenyl)-[4-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]methanone

C22H25FN4O — CID 92580615

IUPAC(2-fluorophenyl)-[4-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]methanone
SMILESCC(C)c1[nH]c2ncccc2c1CN1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C22H25FN4O/c1-15(2)20-18(16-7-5-9-24-21(16)25-20)14-26-10-12-27(13-11-26)22(28)17-6-3-4-8-19(17)23/h3-9,15H,10-14H2,1-2H3,(H,24,25)
InChIKeyNNLNFJQKVHXEKW-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.78
Rot. Bonds4

About (2-fluorophenyl)-[4-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]methanone

(2-fluorophenyl)-[4-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]methanone (PubChem CID 92580615) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]methanone
PubChem CID92580615
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name(2-fluorophenyl)-[4-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]methanone
SMILESCC(C)c1[nH]c2ncccc2c1CN1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C22H25FN4O/c1-15(2)20-18(16-7-5-9-24-21(16)25-20)14-26-10-12-27(13-11-26)22(28)17-6-3-4-8-19(17)23/h3-9,15H,10-14H2,1-2H3,(H,24,25)
InChIKeyNNLNFJQKVHXEKW-UHFFFAOYSA-N
XLogP3.78
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]methanone (CID 92580615) is (2-fluorophenyl)-[4-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]methanone is CC(C)c1[nH]c2ncccc2c1CN1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of (2-fluorophenyl)-[4-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is NNLNFJQKVHXEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-15(2)20-18(16-7-5-9-24-21(16)25-20)14-26-10-12-27(13-11-26)22(28)17-6-3-4-8-19(17)23/h3-9,15H,10-14H2,1-2H3,(H,24,25).
What are the key properties of (2-fluorophenyl)-[4-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]methanone?
(2-fluorophenyl)-[4-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 380.47 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-[(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 92580615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).