3-[4-[3-chloro-6-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-2-pyridinyl]-2-methylpiperazin-2-yl]-2,4-dimethylpentan-3-ol

C26H35ClFN5O — CID 123979799

IUPAC3-[4-[3-chloro-6-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-2-pyridinyl]-2-methylpiperazin-2-yl]-2,4-dimethylpentan-3-ol
SMILESCCc1[nH]c2ncccc2c1-c1nc(N2CCNC(C)(C(O)(C(C)C)C(C)C)C2)c(Cl)cc1F
InChIInChI=1S/C26H35ClFN5O/c1-7-20-21(17-9-8-10-29-23(17)31-20)22-19(28)13-18(27)24(32-22)33-12-11-30-25(6,14-33)26(34,15(2)3)16(4)5/h8-10,13,15-16,30,34H,7,11-12,14H2,1-6H3,(H,29,31)
InChIKeyCPNKJJSIKKAQPM-UHFFFAOYSA-N
MW488.05 g/mol
LogP5.19
Rot. Bonds6

About 3-[4-[3-chloro-6-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-2-pyridinyl]-2-methylpiperazin-2-yl]-2,4-dimethylpentan-3-ol

3-[4-[3-chloro-6-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-2-pyridinyl]-2-methylpiperazin-2-yl]-2,4-dimethylpentan-3-ol (PubChem CID 123979799) has the molecular formula C26H35ClFN5O and a molecular weight of 488.05 g/mol. Its IUPAC name is 3-[4-[3-chloro-6-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-2-pyridinyl]-2-methylpiperazin-2-yl]-2,4-dimethylpentan-3-ol.

Molecular Properties

Compound Name3-[4-[3-chloro-6-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-2-pyridinyl]-2-methylpiperazin-2-yl]-2,4-dimethylpentan-3-ol
PubChem CID123979799
Molecular FormulaC26H35ClFN5O
Molecular Weight488.05 g/mol
Exact Mass487.25
IUPAC Name3-[4-[3-chloro-6-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-2-pyridinyl]-2-methylpiperazin-2-yl]-2,4-dimethylpentan-3-ol
SMILESCCc1[nH]c2ncccc2c1-c1nc(N2CCNC(C)(C(O)(C(C)C)C(C)C)C2)c(Cl)cc1F
InChIInChI=1S/C26H35ClFN5O/c1-7-20-21(17-9-8-10-29-23(17)31-20)22-19(28)13-18(27)24(32-22)33-12-11-30-25(6,14-33)26(34,15(2)3)16(4)5/h8-10,13,15-16,30,34H,7,11-12,14H2,1-6H3,(H,29,31)
InChIKeyCPNKJJSIKKAQPM-UHFFFAOYSA-N
XLogP5.19
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.05
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[3-chloro-6-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-2-pyridinyl]-2-methylpiperazin-2-yl]-2,4-dimethylpentan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-chloro-6-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-2-pyridinyl]-2-methylpiperazin-2-yl]-2,4-dimethylpentan-3-ol?
The IUPAC name of 3-[4-[3-chloro-6-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-2-pyridinyl]-2-methylpiperazin-2-yl]-2,4-dimethylpentan-3-ol (CID 123979799) is 3-[4-[3-chloro-6-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-2-pyridinyl]-2-methylpiperazin-2-yl]-2,4-dimethylpentan-3-ol.
What is the SMILES notation for 3-[4-[3-chloro-6-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-2-pyridinyl]-2-methylpiperazin-2-yl]-2,4-dimethylpentan-3-ol?
The canonical SMILES for 3-[4-[3-chloro-6-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-2-pyridinyl]-2-methylpiperazin-2-yl]-2,4-dimethylpentan-3-ol is CCc1[nH]c2ncccc2c1-c1nc(N2CCNC(C)(C(O)(C(C)C)C(C)C)C2)c(Cl)cc1F.
What is the InChIKey of 3-[4-[3-chloro-6-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-2-pyridinyl]-2-methylpiperazin-2-yl]-2,4-dimethylpentan-3-ol?
The InChIKey is CPNKJJSIKKAQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClFN5O/c1-7-20-21(17-9-8-10-29-23(17)31-20)22-19(28)13-18(27)24(32-22)33-12-11-30-25(6,14-33)26(34,15(2)3)16(4)5/h8-10,13,15-16,30,34H,7,11-12,14H2,1-6H3,(H,29,31).
What are the key properties of 3-[4-[3-chloro-6-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-2-pyridinyl]-2-methylpiperazin-2-yl]-2,4-dimethylpentan-3-ol?
3-[4-[3-chloro-6-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-2-pyridinyl]-2-methylpiperazin-2-yl]-2,4-dimethylpentan-3-ol has a molecular weight of 488.05 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-chloro-6-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-2-pyridinyl]-2-methylpiperazin-2-yl]-2,4-dimethylpentan-3-ol is sourced from PubChem (CID 123979799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).