3,4-difluoro-5-[6-[1-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]pyrazol-4-yl]-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylbenzamide

C30H30F2N8O3 — CID 167844889

IUPAC3,4-difluoro-5-[6-[1-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]pyrazol-4-yl]-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1cc(F)c(F)c(-c2cnn3cc(-c4cnn(Cc5ccc(C(C)(C)O)nc5)c4)c(N[C@H]4CCOC4)nc23)c1
InChIInChI=1S/C30H30F2N8O3/c1-30(2,42)25-5-4-17(10-34-25)13-39-14-19(11-35-39)23-15-40-28(38-27(23)37-20-6-7-43-16-20)22(12-36-40)21-8-18(29(41)33-3)9-24(31)26(21)32/h4-5,8-12,14-15,20,42H,6-7,13,16H2,1-3H3,(H,33,41)(H,37,38)/t20-/m0/s1
InChIKeyXBMBAOOUVHITSD-FQEVSTJZSA-N
MW588.62 g/mol
LogP3.77
Rot. Bonds8

About 3,4-difluoro-5-[6-[1-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]pyrazol-4-yl]-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylbenzamide

3,4-difluoro-5-[6-[1-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]pyrazol-4-yl]-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 167844889) has the molecular formula C30H30F2N8O3 and a molecular weight of 588.62 g/mol. Its IUPAC name is 3,4-difluoro-5-[6-[1-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]pyrazol-4-yl]-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3,4-difluoro-5-[6-[1-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]pyrazol-4-yl]-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylbenzamide
PubChem CID167844889
Molecular FormulaC30H30F2N8O3
Molecular Weight588.62 g/mol
Exact Mass588.24
IUPAC Name3,4-difluoro-5-[6-[1-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]pyrazol-4-yl]-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1cc(F)c(F)c(-c2cnn3cc(-c4cnn(Cc5ccc(C(C)(C)O)nc5)c4)c(N[C@H]4CCOC4)nc23)c1
InChIInChI=1S/C30H30F2N8O3/c1-30(2,42)25-5-4-17(10-34-25)13-39-14-19(11-35-39)23-15-40-28(38-27(23)37-20-6-7-43-16-20)22(12-36-40)21-8-18(29(41)33-3)9-24(31)26(21)32/h4-5,8-12,14-15,20,42H,6-7,13,16H2,1-3H3,(H,33,41)(H,37,38)/t20-/m0/s1
InChIKeyXBMBAOOUVHITSD-FQEVSTJZSA-N
XLogP3.77
TPSA131.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.62
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-[6-[1-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]pyrazol-4-yl]-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylbenzamide?
The IUPAC name of 3,4-difluoro-5-[6-[1-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]pyrazol-4-yl]-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylbenzamide (CID 167844889) is 3,4-difluoro-5-[6-[1-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]pyrazol-4-yl]-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylbenzamide.
What is the SMILES notation for 3,4-difluoro-5-[6-[1-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]pyrazol-4-yl]-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylbenzamide?
The canonical SMILES for 3,4-difluoro-5-[6-[1-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]pyrazol-4-yl]-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1cc(F)c(F)c(-c2cnn3cc(-c4cnn(Cc5ccc(C(C)(C)O)nc5)c4)c(N[C@H]4CCOC4)nc23)c1.
What is the InChIKey of 3,4-difluoro-5-[6-[1-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]pyrazol-4-yl]-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylbenzamide?
The InChIKey is XBMBAOOUVHITSD-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H30F2N8O3/c1-30(2,42)25-5-4-17(10-34-25)13-39-14-19(11-35-39)23-15-40-28(38-27(23)37-20-6-7-43-16-20)22(12-36-40)21-8-18(29(41)33-3)9-24(31)26(21)32/h4-5,8-12,14-15,20,42H,6-7,13,16H2,1-3H3,(H,33,41)(H,37,38)/t20-/m0/s1.
What are the key properties of 3,4-difluoro-5-[6-[1-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]pyrazol-4-yl]-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylbenzamide?
3,4-difluoro-5-[6-[1-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]pyrazol-4-yl]-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 588.62 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-[6-[1-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]pyrazol-4-yl]-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 167844889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).