2-[(5-bromo-2-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C21H15BrFN5S — CID 146267633

IUPAC2-[(5-bromo-2-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c(C2CC2)nn2ccc(Br)cc12
InChIInChI=1S/C21H15BrFN5S/c1-27(20-16-10-14(22)8-9-28(16)26-19(20)13-2-3-13)21-25-18(17(11-24)29-21)12-4-6-15(23)7-5-12/h4-10,13H,2-3H2,1H3
InChIKeyNXLCCKRYQHLXGQ-UHFFFAOYSA-N
MW468.36 g/mol
LogP5.88
Rot. Bonds4

About 2-[(5-bromo-2-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[(5-bromo-2-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267633) has the molecular formula C21H15BrFN5S and a molecular weight of 468.36 g/mol. Its IUPAC name is 2-[(5-bromo-2-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID146267633
Molecular FormulaC21H15BrFN5S
Molecular Weight468.36 g/mol
Exact Mass467.02
IUPAC Name2-[(5-bromo-2-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c(C2CC2)nn2ccc(Br)cc12
InChIInChI=1S/C21H15BrFN5S/c1-27(20-16-10-14(22)8-9-28(16)26-19(20)13-2-3-13)21-25-18(17(11-24)29-21)12-4-6-15(23)7-5-12/h4-10,13H,2-3H2,1H3
InChIKeyNXLCCKRYQHLXGQ-UHFFFAOYSA-N
XLogP5.88
TPSA57.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.36
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[(5-bromo-2-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267633) is 2-[(5-bromo-2-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[(5-bromo-2-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[(5-bromo-2-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c(C2CC2)nn2ccc(Br)cc12.
What is the InChIKey of 2-[(5-bromo-2-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is NXLCCKRYQHLXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrFN5S/c1-27(20-16-10-14(22)8-9-28(16)26-19(20)13-2-3-13)21-25-18(17(11-24)29-21)12-4-6-15(23)7-5-12/h4-10,13H,2-3H2,1H3.
What are the key properties of 2-[(5-bromo-2-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[(5-bromo-2-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 468.36 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-cyclopropylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).