2-[(5-bromo-2-cyclopropyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C21H14BrF2N5S — CID 146267611

IUPAC2-[(5-bromo-2-cyclopropyl-6-fluoropyrazolo[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)nn2cc(F)c(Br)cc12
InChIInChI=1S/C21H14BrF2N5S/c1-28(21-26-18(17(9-25)30-21)11-4-6-13(23)7-5-11)20-16-8-14(22)15(24)10-29(16)27-19(20)12-2-3-12/h4-8,10,12H,2-3H2,1H3
InChIKeyHVHRPBHSQMAQOE-UHFFFAOYSA-N
MW486.35 g/mol
LogP6.02
Rot. Bonds4

About 2-[(5-bromo-2-cyclopropyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[(5-bromo-2-cyclopropyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267611) has the molecular formula C21H14BrF2N5S and a molecular weight of 486.35 g/mol. Its IUPAC name is 2-[(5-bromo-2-cyclopropyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-cyclopropyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID146267611
Molecular FormulaC21H14BrF2N5S
Molecular Weight486.35 g/mol
Exact Mass485.01
IUPAC Name2-[(5-bromo-2-cyclopropyl-6-fluoropyrazolo[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)nn2cc(F)c(Br)cc12
InChIInChI=1S/C21H14BrF2N5S/c1-28(21-26-18(17(9-25)30-21)11-4-6-13(23)7-5-11)20-16-8-14(22)15(24)10-29(16)27-19(20)12-2-3-12/h4-8,10,12H,2-3H2,1H3
InChIKeyHVHRPBHSQMAQOE-UHFFFAOYSA-N
XLogP6.02
TPSA57.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.35
LogP ≤ 56.02
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-cyclopropyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[(5-bromo-2-cyclopropyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267611) is 2-[(5-bromo-2-cyclopropyl-6-fluoropyrazolo[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-cyclopropyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[(5-bromo-2-cyclopropyl-6-fluoropyrazolo[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)nn2cc(F)c(Br)cc12.
What is the InChIKey of 2-[(5-bromo-2-cyclopropyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is HVHRPBHSQMAQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF2N5S/c1-28(21-26-18(17(9-25)30-21)11-4-6-13(23)7-5-11)20-16-8-14(22)15(24)10-29(16)27-19(20)12-2-3-12/h4-8,10,12H,2-3H2,1H3.
What are the key properties of 2-[(5-bromo-2-cyclopropyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[(5-bromo-2-cyclopropyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 486.35 g/mol, XLogP of 6.02, 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-cyclopropyl-6-fluoropyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).