1-[5-[[4-[1-(2-cyanoethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbonyl]cyclopropane-1-carbonitrile

C23H19FN8O — CID 164611899

IUPAC1-[5-[[4-[1-(2-cyanoethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbonyl]cyclopropane-1-carbonitrile
SMILESN#CCCn1cc(-c2nc(Nc3ccc4c(c3)CCN4C(=O)C3(C#N)CC3)ncc2F)cn1
InChIInChI=1S/C23H19FN8O/c24-18-12-27-22(30-20(18)16-11-28-31(13-16)8-1-7-25)29-17-2-3-19-15(10-17)4-9-32(19)21(33)23(14-26)5-6-23/h2-3,10-13H,1,4-6,8-9H2,(H,27,29,30)
InChIKeyUAMFEMWXKGSBCM-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.33
Rot. Bonds6

About 1-[5-[[4-[1-(2-cyanoethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbonyl]cyclopropane-1-carbonitrile

1-[5-[[4-[1-(2-cyanoethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbonyl]cyclopropane-1-carbonitrile (PubChem CID 164611899) has the molecular formula C23H19FN8O and a molecular weight of 442.46 g/mol. Its IUPAC name is 1-[5-[[4-[1-(2-cyanoethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbonyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-[[4-[1-(2-cyanoethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbonyl]cyclopropane-1-carbonitrile
PubChem CID164611899
Molecular FormulaC23H19FN8O
Molecular Weight442.46 g/mol
Exact Mass442.17
IUPAC Name1-[5-[[4-[1-(2-cyanoethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbonyl]cyclopropane-1-carbonitrile
SMILESN#CCCn1cc(-c2nc(Nc3ccc4c(c3)CCN4C(=O)C3(C#N)CC3)ncc2F)cn1
InChIInChI=1S/C23H19FN8O/c24-18-12-27-22(30-20(18)16-11-28-31(13-16)8-1-7-25)29-17-2-3-19-15(10-17)4-9-32(19)21(33)23(14-26)5-6-23/h2-3,10-13H,1,4-6,8-9H2,(H,27,29,30)
InChIKeyUAMFEMWXKGSBCM-UHFFFAOYSA-N
XLogP3.33
TPSA123.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[1-(2-cyanoethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbonyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[5-[[4-[1-(2-cyanoethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbonyl]cyclopropane-1-carbonitrile (CID 164611899) is 1-[5-[[4-[1-(2-cyanoethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbonyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[5-[[4-[1-(2-cyanoethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbonyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[5-[[4-[1-(2-cyanoethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbonyl]cyclopropane-1-carbonitrile is N#CCCn1cc(-c2nc(Nc3ccc4c(c3)CCN4C(=O)C3(C#N)CC3)ncc2F)cn1.
What is the InChIKey of 1-[5-[[4-[1-(2-cyanoethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbonyl]cyclopropane-1-carbonitrile?
The InChIKey is UAMFEMWXKGSBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN8O/c24-18-12-27-22(30-20(18)16-11-28-31(13-16)8-1-7-25)29-17-2-3-19-15(10-17)4-9-32(19)21(33)23(14-26)5-6-23/h2-3,10-13H,1,4-6,8-9H2,(H,27,29,30).
What are the key properties of 1-[5-[[4-[1-(2-cyanoethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbonyl]cyclopropane-1-carbonitrile?
1-[5-[[4-[1-(2-cyanoethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbonyl]cyclopropane-1-carbonitrile has a molecular weight of 442.46 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-[1-(2-cyanoethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-yl]amino]-2,3-dihydroindole-1-carbonyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164611899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).