2-[[2-cyclopropyl-7-methyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C31H32FN7O2S — CID 146267745

IUPAC2-[[2-cyclopropyl-7-methyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCc1cc(N2CCN(C(=O)[C@H]3CCOC3)CC2)cc2c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c(C3CC3)nn12
InChIInChI=1S/C31H32FN7O2S/c1-19-15-24(37-10-12-38(13-11-37)30(40)22-9-14-41-18-22)16-25-29(28(21-3-4-21)35-39(19)25)36(2)31-34-27(26(17-33)42-31)20-5-7-23(32)8-6-20/h5-8,15-16,21-22H,3-4,9-14,18H2,1-2H3/t22-/m0/s1
InChIKeyIHYQGPOGZLGPQL-QFIPXVFZSA-N
MW585.71 g/mol
LogP5.11
Rot. Bonds6

About 2-[[2-cyclopropyl-7-methyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-cyclopropyl-7-methyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267745) has the molecular formula C31H32FN7O2S and a molecular weight of 585.71 g/mol. Its IUPAC name is 2-[[2-cyclopropyl-7-methyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-cyclopropyl-7-methyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID146267745
Molecular FormulaC31H32FN7O2S
Molecular Weight585.71 g/mol
Exact Mass585.23
IUPAC Name2-[[2-cyclopropyl-7-methyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCc1cc(N2CCN(C(=O)[C@H]3CCOC3)CC2)cc2c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c(C3CC3)nn12
InChIInChI=1S/C31H32FN7O2S/c1-19-15-24(37-10-12-38(13-11-37)30(40)22-9-14-41-18-22)16-25-29(28(21-3-4-21)35-39(19)25)36(2)31-34-27(26(17-33)42-31)20-5-7-23(32)8-6-20/h5-8,15-16,21-22H,3-4,9-14,18H2,1-2H3/t22-/m0/s1
InChIKeyIHYQGPOGZLGPQL-QFIPXVFZSA-N
XLogP5.11
TPSA90.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclopropyl-7-methyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-cyclopropyl-7-methyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267745) is 2-[[2-cyclopropyl-7-methyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[2-cyclopropyl-7-methyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-cyclopropyl-7-methyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is Cc1cc(N2CCN(C(=O)[C@H]3CCOC3)CC2)cc2c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c(C3CC3)nn12.
What is the InChIKey of 2-[[2-cyclopropyl-7-methyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is IHYQGPOGZLGPQL-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H32FN7O2S/c1-19-15-24(37-10-12-38(13-11-37)30(40)22-9-14-41-18-22)16-25-29(28(21-3-4-21)35-39(19)25)36(2)31-34-27(26(17-33)42-31)20-5-7-23(32)8-6-20/h5-8,15-16,21-22H,3-4,9-14,18H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-[[2-cyclopropyl-7-methyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-cyclopropyl-7-methyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 585.71 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyclopropyl-7-methyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).