N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[2-morpholin-4-ylethyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C36H45F2N9O5S — CID 129178084

IUPACN-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[2-morpholin-4-ylethyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N(CCN4CCOCC4)C4COC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C36H45F2N9O5S/c1-24(2)53-27-4-5-31(52-36(37)38)28(18-27)33-30(41-35(49)29-19-40-47-9-3-8-39-34(29)47)20-45(42-33)21-32(48)44-10-6-25(7-11-44)46(26-22-51-23-26)13-12-43-14-16-50-17-15-43/h3-5,8-9,18-20,24-26,36H,6-7,10-17,21-23H2,1-2H3,(H,41,49)
InChIKeyVQCXNYCXTUJKNV-UHFFFAOYSA-N
MW753.88 g/mol
LogP3.97
Rot. Bonds14

About N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[2-morpholin-4-ylethyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[2-morpholin-4-ylethyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129178084) has the molecular formula C36H45F2N9O5S and a molecular weight of 753.88 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[2-morpholin-4-ylethyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[2-morpholin-4-ylethyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129178084
Molecular FormulaC36H45F2N9O5S
Molecular Weight753.88 g/mol
Exact Mass753.32
IUPAC NameN-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[2-morpholin-4-ylethyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N(CCN4CCOCC4)C4COC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C36H45F2N9O5S/c1-24(2)53-27-4-5-31(52-36(37)38)28(18-27)33-30(41-35(49)29-19-40-47-9-3-8-39-34(29)47)20-45(42-33)21-32(48)44-10-6-25(7-11-44)46(26-22-51-23-26)13-12-43-14-16-50-17-15-43/h3-5,8-9,18-20,24-26,36H,6-7,10-17,21-23H2,1-2H3,(H,41,49)
InChIKeyVQCXNYCXTUJKNV-UHFFFAOYSA-N
XLogP3.97
TPSA131.59 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.88
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[2-morpholin-4-ylethyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[2-morpholin-4-ylethyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[2-morpholin-4-ylethyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129178084) is N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[2-morpholin-4-ylethyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[2-morpholin-4-ylethyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[2-morpholin-4-ylethyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)Sc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N(CCN4CCOCC4)C4COC4)CC3)cc2NC(=O)c2cnn3cccnc23)c1.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[2-morpholin-4-ylethyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VQCXNYCXTUJKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F2N9O5S/c1-24(2)53-27-4-5-31(52-36(37)38)28(18-27)33-30(41-35(49)29-19-40-47-9-3-8-39-34(29)47)20-45(42-33)21-32(48)44-10-6-25(7-11-44)46(26-22-51-23-26)13-12-43-14-16-50-17-15-43/h3-5,8-9,18-20,24-26,36H,6-7,10-17,21-23H2,1-2H3,(H,41,49).
What are the key properties of N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[2-morpholin-4-ylethyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[2-morpholin-4-ylethyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 753.88 g/mol, XLogP of 3.97, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-1-[2-[4-[2-morpholin-4-ylethyl(oxetan-3-yl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129178084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).