3-cyclopentyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C26H28FN7O — CID 58014421

IUPAC3-cyclopentyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCC(C1CCCC1)n1cc(-c2ccnc(Nc3ccc(C(=O)N4CC[C@H](F)C4)cc3)n2)cn1
InChIInChI=1S/C26H28FN7O/c27-21-11-14-33(17-21)25(35)19-5-7-22(8-6-19)31-26-29-13-10-23(32-26)20-15-30-34(16-20)24(9-12-28)18-3-1-2-4-18/h5-8,10,13,15-16,18,21,24H,1-4,9,11,14,17H2,(H,29,31,32)/t21-,24?/m0/s1
InChIKeyOOFCWWDIXDSJNO-XEGCMXMBSA-N
MW473.56 g/mol
LogP4.91
Rot. Bonds7

About 3-cyclopentyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

3-cyclopentyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 58014421) has the molecular formula C26H28FN7O and a molecular weight of 473.56 g/mol. Its IUPAC name is 3-cyclopentyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-cyclopentyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID58014421
Molecular FormulaC26H28FN7O
Molecular Weight473.56 g/mol
Exact Mass473.23
IUPAC Name3-cyclopentyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCC(C1CCCC1)n1cc(-c2ccnc(Nc3ccc(C(=O)N4CC[C@H](F)C4)cc3)n2)cn1
InChIInChI=1S/C26H28FN7O/c27-21-11-14-33(17-21)25(35)19-5-7-22(8-6-19)31-26-29-13-10-23(32-26)20-15-30-34(16-20)24(9-12-28)18-3-1-2-4-18/h5-8,10,13,15-16,18,21,24H,1-4,9,11,14,17H2,(H,29,31,32)/t21-,24?/m0/s1
InChIKeyOOFCWWDIXDSJNO-XEGCMXMBSA-N
XLogP4.91
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-cyclopentyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 58014421) is 3-cyclopentyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-cyclopentyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-cyclopentyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is N#CCC(C1CCCC1)n1cc(-c2ccnc(Nc3ccc(C(=O)N4CC[C@H](F)C4)cc3)n2)cn1.
What is the InChIKey of 3-cyclopentyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is OOFCWWDIXDSJNO-XEGCMXMBSA-N. The full InChI is InChI=1S/C26H28FN7O/c27-21-11-14-33(17-21)25(35)19-5-7-22(8-6-19)31-26-29-13-10-23(32-26)20-15-30-34(16-20)24(9-12-28)18-3-1-2-4-18/h5-8,10,13,15-16,18,21,24H,1-4,9,11,14,17H2,(H,29,31,32)/t21-,24?/m0/s1.
What are the key properties of 3-cyclopentyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
3-cyclopentyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 473.56 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-3-[4-[2-[4-[(3S)-3-fluoropyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 58014421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).