2-[[2-cyclopropyl-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C29H32FN7O2S — CID 146267603

IUPAC2-[[2-cyclopropyl-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCc1cc(N2CCN(C[C@H](O)CO)CC2)cc2c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c(C3CC3)nn12
InChIInChI=1S/C29H32FN7O2S/c1-18-13-22(36-11-9-35(10-12-36)16-23(39)17-38)14-24-28(27(20-3-4-20)33-37(18)24)34(2)29-32-26(25(15-31)40-29)19-5-7-21(30)8-6-19/h5-8,13-14,20,23,38-39H,3-4,9-12,16-17H2,1-2H3/t23-/m0/s1
InChIKeyKSJXWBMYHNWAOW-QHCPKHFHSA-N
MW561.69 g/mol
LogP3.90
Rot. Bonds8

About 2-[[2-cyclopropyl-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-cyclopropyl-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267603) has the molecular formula C29H32FN7O2S and a molecular weight of 561.69 g/mol. Its IUPAC name is 2-[[2-cyclopropyl-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-cyclopropyl-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID146267603
Molecular FormulaC29H32FN7O2S
Molecular Weight561.69 g/mol
Exact Mass561.23
IUPAC Name2-[[2-cyclopropyl-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCc1cc(N2CCN(C[C@H](O)CO)CC2)cc2c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c(C3CC3)nn12
InChIInChI=1S/C29H32FN7O2S/c1-18-13-22(36-11-9-35(10-12-36)16-23(39)17-38)14-24-28(27(20-3-4-20)33-37(18)24)34(2)29-32-26(25(15-31)40-29)19-5-7-21(30)8-6-19/h5-8,13-14,20,23,38-39H,3-4,9-12,16-17H2,1-2H3/t23-/m0/s1
InChIKeyKSJXWBMYHNWAOW-QHCPKHFHSA-N
XLogP3.90
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.69
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[5-[4-(2-cyclopropyl-2-oxoethyl)piperazin-1-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 146267742
2-[[2-cyclopropyl-5-[4-(2,3-dihydroxypropanoyl)piperazin-1-yl]-6-fluoropyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 146267714
2-[[2-ethyl-7-methyl-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 146267870
2-[[2-ethyl-7-methyl-5-[4-(oxane-4-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 146267776
2-[[2-ethyl-5-[2-(2-hydroxyacetyl)-2,7-diazaspiro[3.4]octan-7-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 146267682
2-[[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 146267741
2-[[2-ethyl-7-methyl-5-[2-(1-methylpiperidine-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 146267854
2-[[2-cyclopropyl-6-fluoro-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 146267704
tert-butyl 6-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 152708592
2-[[5-[2-(2,2-dimethyl-1,3-dioxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 162392254
2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 162352769
4-(4-fluorophenyl)-2-[[2-(2-hydroxyethyl)-1-oxo-6-(4-propan-2-ylpiperazin-1-yl)isoquinolin-4-yl]-methylamino]-1,3-thiazole-5-carbonitrile
CID 155378144

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclopropyl-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-cyclopropyl-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267603) is 2-[[2-cyclopropyl-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[2-cyclopropyl-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-cyclopropyl-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is Cc1cc(N2CCN(C[C@H](O)CO)CC2)cc2c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c(C3CC3)nn12.
What is the InChIKey of 2-[[2-cyclopropyl-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is KSJXWBMYHNWAOW-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H32FN7O2S/c1-18-13-22(36-11-9-35(10-12-36)16-23(39)17-38)14-24-28(27(20-3-4-20)33-37(18)24)34(2)29-32-26(25(15-31)40-29)19-5-7-21(30)8-6-19/h5-8,13-14,20,23,38-39H,3-4,9-12,16-17H2,1-2H3/t23-/m0/s1.
What are the key properties of 2-[[2-cyclopropyl-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-cyclopropyl-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 561.69 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyclopropyl-5-[4-[(2S)-2,3-dihydroxypropyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).