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

C29H35F2N9O3S — CID 129177999

IUPACN-[1-[2-[4-[3-aminopropyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N(C)CCCN)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C29H35F2N9O3S/c1-37(11-3-9-32)19-7-13-38(14-8-19)25(41)18-39-17-23(35-28(42)22-16-34-40-12-4-10-33-27(22)40)26(36-39)21-15-20(44-2)5-6-24(21)43-29(30)31/h4-6,10,12,15-17,19,29H,3,7-9,11,13-14,18,32H2,1-2H3,(H,35,42)
InChIKeyZACVJNZSXFODQM-UHFFFAOYSA-N
MW627.72 g/mol
LogP3.44
Rot. Bonds12

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

N-[1-[2-[4-[3-aminopropyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129177999) has the molecular formula C29H35F2N9O3S and a molecular weight of 627.72 g/mol. Its IUPAC name is N-[1-[2-[4-[3-aminopropyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[4-[3-aminopropyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129177999
Molecular FormulaC29H35F2N9O3S
Molecular Weight627.72 g/mol
Exact Mass627.26
IUPAC NameN-[1-[2-[4-[3-aminopropyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N(C)CCCN)CC3)cc2NC(=O)c2cnn3cccnc23)c1
InChIInChI=1S/C29H35F2N9O3S/c1-37(11-3-9-32)19-7-13-38(14-8-19)25(41)18-39-17-23(35-28(42)22-16-34-40-12-4-10-33-27(22)40)26(36-39)21-15-20(44-2)5-6-24(21)43-29(30)31/h4-6,10,12,15-17,19,29H,3,7-9,11,13-14,18,32H2,1-2H3,(H,35,42)
InChIKeyZACVJNZSXFODQM-UHFFFAOYSA-N
XLogP3.44
TPSA135.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.72
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[1-[2-[4-[3-aminopropyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]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-[1-[2-[4-[3-aminopropyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-[2-[4-[3-aminopropyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129177999) is N-[1-[2-[4-[3-aminopropyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-[2-[4-[3-aminopropyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-[2-[4-[3-aminopropyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CCC(N(C)CCCN)CC3)cc2NC(=O)c2cnn3cccnc23)c1.
What is the InChIKey of N-[1-[2-[4-[3-aminopropyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZACVJNZSXFODQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N9O3S/c1-37(11-3-9-32)19-7-13-38(14-8-19)25(41)18-39-17-23(35-28(42)22-16-34-40-12-4-10-33-27(22)40)26(36-39)21-15-20(44-2)5-6-24(21)43-29(30)31/h4-6,10,12,15-17,19,29H,3,7-9,11,13-14,18,32H2,1-2H3,(H,35,42).
What are the key properties of N-[1-[2-[4-[3-aminopropyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-[2-[4-[3-aminopropyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 627.72 g/mol, XLogP of 3.44, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-[3-aminopropyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129177999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).