[4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone

C24H26F3N5O — CID 171673921

IUPAC[4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCC(C(F)(F)F)CC1)N1CCN(c2ccc(-c3ccnc4[nH]ccc34)nc2)CC1
InChIInChI=1S/C24H26F3N5O/c25-24(26,27)17-3-1-16(2-4-17)23(33)32-13-11-31(12-14-32)18-5-6-21(30-15-18)19-7-9-28-22-20(19)8-10-29-22/h5-10,15-17H,1-4,11-14H2,(H,28,29)
InChIKeyNVIUWYBIAIINBM-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.64
Rot. Bonds3

About [4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone

[4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 171673921) has the molecular formula C24H26F3N5O and a molecular weight of 457.50 g/mol. Its IUPAC name is [4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
PubChem CID171673921
Molecular FormulaC24H26F3N5O
Molecular Weight457.50 g/mol
Exact Mass457.21
IUPAC Name[4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCC(C(F)(F)F)CC1)N1CCN(c2ccc(-c3ccnc4[nH]ccc34)nc2)CC1
InChIInChI=1S/C24H26F3N5O/c25-24(26,27)17-3-1-16(2-4-17)23(33)32-13-11-31(12-14-32)18-5-6-21(30-15-18)19-7-9-28-22-20(19)8-10-29-22/h5-10,15-17H,1-4,11-14H2,(H,28,29)
InChIKeyNVIUWYBIAIINBM-UHFFFAOYSA-N
XLogP4.64
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of [4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone (CID 171673921) is [4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for [4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for [4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone is O=C(C1CCC(C(F)(F)F)CC1)N1CCN(c2ccc(-c3ccnc4[nH]ccc34)nc2)CC1.
What is the InChIKey of [4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is NVIUWYBIAIINBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O/c25-24(26,27)17-3-1-16(2-4-17)23(33)32-13-11-31(12-14-32)18-5-6-21(30-15-18)19-7-9-28-22-20(19)8-10-29-22/h5-10,15-17H,1-4,11-14H2,(H,28,29).
What are the key properties of [4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone?
[4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 457.50 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 171673921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).