3-[4-[2-[[1-(cyclopropanecarbonyl)indol-5-yl]amino]-5-fluoropyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C22H18FN7O — CID 163211971

IUPAC3-[4-[2-[[1-(cyclopropanecarbonyl)indol-5-yl]amino]-5-fluoropyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-c2nc(Nc3ccc4c(ccn4C(=O)C4CC4)c3)ncc2F)cn1
InChIInChI=1S/C22H18FN7O/c23-18-12-25-22(28-20(18)16-11-26-29(13-16)8-1-7-24)27-17-4-5-19-15(10-17)6-9-30(19)21(31)14-2-3-14/h4-6,9-14H,1-3,8H2,(H,25,27,28)
InChIKeyTUVNSMRKMHTDEN-UHFFFAOYSA-N
MW415.43 g/mol
LogP4.14
Rot. Bonds6

About 3-[4-[2-[[1-(cyclopropanecarbonyl)indol-5-yl]amino]-5-fluoropyrimidin-4-yl]pyrazol-1-yl]propanenitrile

3-[4-[2-[[1-(cyclopropanecarbonyl)indol-5-yl]amino]-5-fluoropyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 163211971) has the molecular formula C22H18FN7O and a molecular weight of 415.43 g/mol. Its IUPAC name is 3-[4-[2-[[1-(cyclopropanecarbonyl)indol-5-yl]amino]-5-fluoropyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[2-[[1-(cyclopropanecarbonyl)indol-5-yl]amino]-5-fluoropyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID163211971
Molecular FormulaC22H18FN7O
Molecular Weight415.43 g/mol
Exact Mass415.16
IUPAC Name3-[4-[2-[[1-(cyclopropanecarbonyl)indol-5-yl]amino]-5-fluoropyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-c2nc(Nc3ccc4c(ccn4C(=O)C4CC4)c3)ncc2F)cn1
InChIInChI=1S/C22H18FN7O/c23-18-12-25-22(28-20(18)16-11-26-29(13-16)8-1-7-24)27-17-4-5-19-15(10-17)6-9-30(19)21(31)14-2-3-14/h4-6,9-14H,1-3,8H2,(H,25,27,28)
InChIKeyTUVNSMRKMHTDEN-UHFFFAOYSA-N
XLogP4.14
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[1-(cyclopropanecarbonyl)indol-5-yl]amino]-5-fluoropyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[2-[[1-(cyclopropanecarbonyl)indol-5-yl]amino]-5-fluoropyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 163211971) is 3-[4-[2-[[1-(cyclopropanecarbonyl)indol-5-yl]amino]-5-fluoropyrimidin-4-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[2-[[1-(cyclopropanecarbonyl)indol-5-yl]amino]-5-fluoropyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[2-[[1-(cyclopropanecarbonyl)indol-5-yl]amino]-5-fluoropyrimidin-4-yl]pyrazol-1-yl]propanenitrile is N#CCCn1cc(-c2nc(Nc3ccc4c(ccn4C(=O)C4CC4)c3)ncc2F)cn1.
What is the InChIKey of 3-[4-[2-[[1-(cyclopropanecarbonyl)indol-5-yl]amino]-5-fluoropyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is TUVNSMRKMHTDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O/c23-18-12-25-22(28-20(18)16-11-26-29(13-16)8-1-7-24)27-17-4-5-19-15(10-17)6-9-30(19)21(31)14-2-3-14/h4-6,9-14H,1-3,8H2,(H,25,27,28).
What are the key properties of 3-[4-[2-[[1-(cyclopropanecarbonyl)indol-5-yl]amino]-5-fluoropyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
3-[4-[2-[[1-(cyclopropanecarbonyl)indol-5-yl]amino]-5-fluoropyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 415.43 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[1-(cyclopropanecarbonyl)indol-5-yl]amino]-5-fluoropyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 163211971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).