1-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile

C29H30FN5O3 — CID 11386755

IUPAC1-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile
SMILESCc1cnc2nc(CC3C(=O)CC(CCc4ccc(C5(C#N)CC5)c(F)c4)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C29H30FN5O3/c1-18-15-32-27-33-25(34-35(27)16-18)13-21-24(36)14-29(38-26(21)37,20-4-2-3-5-20)9-8-19-6-7-22(23(30)12-19)28(17-31)10-11-28/h6-7,12,15-16,20-21H,2-5,8-11,13-14H2,1H3
InChIKeyFLBSVIOQWZTQGR-UHFFFAOYSA-N
MW515.59 g/mol
LogP4.36
Rot. Bonds7

About 1-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile

1-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile (PubChem CID 11386755) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is 1-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile
PubChem CID11386755
Molecular FormulaC29H30FN5O3
Molecular Weight515.59 g/mol
Exact Mass515.23
IUPAC Name1-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile
SMILESCc1cnc2nc(CC3C(=O)CC(CCc4ccc(C5(C#N)CC5)c(F)c4)(C4CCCC4)OC3=O)nn2c1
InChIInChI=1S/C29H30FN5O3/c1-18-15-32-27-33-25(34-35(27)16-18)13-21-24(36)14-29(38-26(21)37,20-4-2-3-5-20)9-8-19-6-7-22(23(30)12-19)28(17-31)10-11-28/h6-7,12,15-16,20-21H,2-5,8-11,13-14H2,1H3
InChIKeyFLBSVIOQWZTQGR-UHFFFAOYSA-N
XLogP4.36
TPSA110.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile (CID 11386755) is 1-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile is Cc1cnc2nc(CC3C(=O)CC(CCc4ccc(C5(C#N)CC5)c(F)c4)(C4CCCC4)OC3=O)nn2c1.
What is the InChIKey of 1-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile?
The InChIKey is FLBSVIOQWZTQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-18-15-32-27-33-25(34-35(27)16-18)13-21-24(36)14-29(38-26(21)37,20-4-2-3-5-20)9-8-19-6-7-22(23(30)12-19)28(17-31)10-11-28/h6-7,12,15-16,20-21H,2-5,8-11,13-14H2,1H3.
What are the key properties of 1-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile?
1-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile has a molecular weight of 515.59 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-cyclopentyl-5-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4,6-dioxooxan-2-yl]ethyl]-2-fluorophenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 11386755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).