1-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile

C21H17ClFN7O — CID 151387687

IUPAC1-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile
SMILESN#CC1CN(C(=O)c2ccc(-c3nc(Nc4cnn(C5CC5)c4)ncc3Cl)cc2F)C1
InChIInChI=1S/C21H17ClFN7O/c22-17-8-25-21(27-14-7-26-30(11-14)15-2-3-15)28-19(17)13-1-4-16(18(23)5-13)20(31)29-9-12(6-24)10-29/h1,4-5,7-8,11-12,15H,2-3,9-10H2,(H,25,27,28)
InChIKeyOTTLYAVNKCHOKY-UHFFFAOYSA-N
MW437.87 g/mol
LogP3.81
Rot. Bonds5

About 1-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile

1-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile (PubChem CID 151387687) has the molecular formula C21H17ClFN7O and a molecular weight of 437.87 g/mol. Its IUPAC name is 1-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile
PubChem CID151387687
Molecular FormulaC21H17ClFN7O
Molecular Weight437.87 g/mol
Exact Mass437.12
IUPAC Name1-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile
SMILESN#CC1CN(C(=O)c2ccc(-c3nc(Nc4cnn(C5CC5)c4)ncc3Cl)cc2F)C1
InChIInChI=1S/C21H17ClFN7O/c22-17-8-25-21(27-14-7-26-30(11-14)15-2-3-15)28-19(17)13-1-4-16(18(23)5-13)20(31)29-9-12(6-24)10-29/h1,4-5,7-8,11-12,15H,2-3,9-10H2,(H,25,27,28)
InChIKeyOTTLYAVNKCHOKY-UHFFFAOYSA-N
XLogP3.81
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.87
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile (CID 151387687) is 1-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile is N#CC1CN(C(=O)c2ccc(-c3nc(Nc4cnn(C5CC5)c4)ncc3Cl)cc2F)C1.
What is the InChIKey of 1-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile?
The InChIKey is OTTLYAVNKCHOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN7O/c22-17-8-25-21(27-14-7-26-30(11-14)15-2-3-15)28-19(17)13-1-4-16(18(23)5-13)20(31)29-9-12(6-24)10-29/h1,4-5,7-8,11-12,15H,2-3,9-10H2,(H,25,27,28).
What are the key properties of 1-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile?
1-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile has a molecular weight of 437.87 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-fluorobenzoyl]azetidine-3-carbonitrile is sourced from PubChem (CID 151387687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).