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

C22H17BrFN5S — CID 146267868

IUPAC2-[(5-bromo-2-cyclopropyl-6-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCc1cn2nc(C3CC3)c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c2cc1Br
InChIInChI=1S/C22H17BrFN5S/c1-12-11-29-17(9-16(12)23)21(20(27-29)14-3-4-14)28(2)22-26-19(18(10-25)30-22)13-5-7-15(24)8-6-13/h5-9,11,14H,3-4H2,1-2H3
InChIKeyCRFFAVZUFCXLBE-UHFFFAOYSA-N
MW482.38 g/mol
LogP6.18
Rot. Bonds4

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

2-[(5-bromo-2-cyclopropyl-6-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267868) has the molecular formula C22H17BrFN5S and a molecular weight of 482.38 g/mol. Its IUPAC name is 2-[(5-bromo-2-cyclopropyl-6-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-cyclopropyl-6-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID146267868
Molecular FormulaC22H17BrFN5S
Molecular Weight482.38 g/mol
Exact Mass481.04
IUPAC Name2-[(5-bromo-2-cyclopropyl-6-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCc1cn2nc(C3CC3)c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c2cc1Br
InChIInChI=1S/C22H17BrFN5S/c1-12-11-29-17(9-16(12)23)21(20(27-29)14-3-4-14)28(2)22-26-19(18(10-25)30-22)13-5-7-15(24)8-6-13/h5-9,11,14H,3-4H2,1-2H3
InChIKeyCRFFAVZUFCXLBE-UHFFFAOYSA-N
XLogP6.18
TPSA57.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.38
LogP ≤ 56.18
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-methylpyrazolo[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-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267868) is 2-[(5-bromo-2-cyclopropyl-6-methylpyrazolo[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-methylpyrazolo[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-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is Cc1cn2nc(C3CC3)c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c2cc1Br.
What is the InChIKey of 2-[(5-bromo-2-cyclopropyl-6-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is CRFFAVZUFCXLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN5S/c1-12-11-29-17(9-16(12)23)21(20(27-29)14-3-4-14)28(2)22-26-19(18(10-25)30-22)13-5-7-15(24)8-6-13/h5-9,11,14H,3-4H2,1-2H3.
What are the key properties of 2-[(5-bromo-2-cyclopropyl-6-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[(5-bromo-2-cyclopropyl-6-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 482.38 g/mol, XLogP of 6.18, 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-methylpyrazolo[1,5-a]pyridin-3-yl)-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).