2-[5-[3-[7-fluoro-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile

C28H30F4N6 — CID 130337806

IUPAC2-[5-[3-[7-fluoro-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
SMILESCN1CCC(Nc2ccc(F)c3c2cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1
InChIInChI=1S/C28H30F4N6/c1-27(2,17-33)25-9-6-20(16-35-25)34-12-4-5-21-15-22-24(36-19-10-13-37(3)14-11-19)8-7-23(29)26(22)38(21)18-28(30,31)32/h6-9,15-16,19,34,36H,10-14,18H2,1-3H3
InChIKeyJKWWWQRUTLZBAE-UHFFFAOYSA-N
MW526.58 g/mol
LogP5.51
Rot. Bonds6

About 2-[5-[3-[7-fluoro-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile

2-[5-[3-[7-fluoro-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 130337806) has the molecular formula C28H30F4N6 and a molecular weight of 526.58 g/mol. Its IUPAC name is 2-[5-[3-[7-fluoro-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-[3-[7-fluoro-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
PubChem CID130337806
Molecular FormulaC28H30F4N6
Molecular Weight526.58 g/mol
Exact Mass526.25
IUPAC Name2-[5-[3-[7-fluoro-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
SMILESCN1CCC(Nc2ccc(F)c3c2cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1
InChIInChI=1S/C28H30F4N6/c1-27(2,17-33)25-9-6-20(16-35-25)34-12-4-5-21-15-22-24(36-19-10-13-37(3)14-11-19)8-7-23(29)26(22)38(21)18-28(30,31)32/h6-9,15-16,19,34,36H,10-14,18H2,1-3H3
InChIKeyJKWWWQRUTLZBAE-UHFFFAOYSA-N
XLogP5.51
TPSA68.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[5-[3-[7-fluoro-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile with MolForge

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Related Compounds

US11168082, Cpd. No. 84
CID 142474986
2-Methyl-2-[5-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridin-2-yl]propanenitrile
CID 130337857
3-{[4-(4-fluorophenyl)piperazin-1-yl](pyridin-4-yl)methyl}-2-methyl-1H-indole
CID 3991362
8-Fluoro-2-(2-pyrazin-2-ylethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydrochloride
CID 54581850
3-(4-fluorophenyl)-2-(pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile
CID 44573170
3-(3,4-difluorophenyl)-2-(pyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile
CID 44573237
US10131664, Example 9
CID 121283031
US9802918, Example 54
CID 124089695
US9802918, Example 53
CID 124089826
US10221173, Example 95
CID 135277118
US10221173, Example 94
CID 135343734
9H-Pyrido(3,4-b)indole, 9-(2-(2-methyl-5-pyridyl)ethyl)-3-propyl-1,2,3,4,4a,9a-hexahydro-
CID 3048089

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[7-fluoro-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-[3-[7-fluoro-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (CID 130337806) is 2-[5-[3-[7-fluoro-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-[3-[7-fluoro-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-[3-[7-fluoro-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is CN1CCC(Nc2ccc(F)c3c2cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1.
What is the InChIKey of 2-[5-[3-[7-fluoro-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
The InChIKey is JKWWWQRUTLZBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N6/c1-27(2,17-33)25-9-6-20(16-35-25)34-12-4-5-21-15-22-24(36-19-10-13-37(3)14-11-19)8-7-23(29)26(22)38(21)18-28(30,31)32/h6-9,15-16,19,34,36H,10-14,18H2,1-3H3.
What are the key properties of 2-[5-[3-[7-fluoro-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?
2-[5-[3-[7-fluoro-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 526.58 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[7-fluoro-4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 130337806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).