N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H34F2N8O4S — CID 129178147

IUPACN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N4CCOC[C@H]4C)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C30H34F2N8O4S/c1-19-18-43-13-12-39(19)20-6-10-37(11-7-20)26(41)17-38-16-24(35-29(42)23-15-34-40-9-3-8-33-28(23)40)27(36-38)22-14-21(45-2)4-5-25(22)44-30(31)32/h3-5,8-9,14-16,19-20,30H,6-7,10-13,17-18H2,1-2H3,(H,35,42)/t19-/m1/s1
InChIKeyXYZOIVYSXLFVAC-LJQANCHMSA-N
MW640.72 g/mol
LogP3.88
Rot. Bonds9

About N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129178147) has the molecular formula C30H34F2N8O4S and a molecular weight of 640.72 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129178147
Molecular FormulaC30H34F2N8O4S
Molecular Weight640.72 g/mol
Exact Mass640.24
IUPAC NameN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N4CCOC[C@H]4C)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C30H34F2N8O4S/c1-19-18-43-13-12-39(19)20-6-10-37(11-7-20)26(41)17-38-16-24(35-29(42)23-15-34-40-9-3-8-33-28(23)40)27(36-38)22-14-21(45-2)4-5-25(22)44-30(31)32/h3-5,8-9,14-16,19-20,30H,6-7,10-13,17-18H2,1-2H3,(H,35,42)/t19-/m1/s1
InChIKeyXYZOIVYSXLFVAC-LJQANCHMSA-N
XLogP3.88
TPSA119.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.72
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129178147) is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(3R)-3-methylmorpholin-4-yl]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-methylsulfanylphenyl]-1-[2-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N4CCOC[C@H]4C)CC3)cc2NC(=O)c2cnn3cccnc23)c1.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XYZOIVYSXLFVAC-LJQANCHMSA-N. The full InChI is InChI=1S/C30H34F2N8O4S/c1-19-18-43-13-12-39(19)20-6-10-37(11-7-20)26(41)17-38-16-24(35-29(42)23-15-34-40-9-3-8-33-28(23)40)27(36-38)22-14-21(45-2)4-5-25(22)44-30(31)32/h3-5,8-9,14-16,19-20,30H,6-7,10-13,17-18H2,1-2H3,(H,35,42)/t19-/m1/s1.
What are the key properties of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 640.72 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[(3R)-3-methylmorpholin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129178147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).