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

C32H31F2N9O3 — CID 146236239

IUPACN-[1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(difluoromethoxy)naphthalen-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CCC#N)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc4ccccc4cc3OC(F)F)n2)CC1
InChIInChI=1S/C32H31F2N9O3/c1-40(12-4-10-35)23-8-14-41(15-9-23)28(44)20-42-19-26(38-31(45)25-18-37-43-13-5-11-36-30(25)43)29(39-42)24-16-21-6-2-3-7-22(21)17-27(24)46-32(33)34/h2-3,5-7,11,13,16-19,23,32H,4,8-9,12,14-15,20H2,1H3,(H,38,45)
InChIKeyXTMKRXRIQXTFAW-UHFFFAOYSA-N
MW627.66 g/mol
LogP4.44
Rot. Bonds10

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

N-[1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(difluoromethoxy)naphthalen-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146236239) has the molecular formula C32H31F2N9O3 and a molecular weight of 627.66 g/mol. Its IUPAC name is N-[1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(difluoromethoxy)naphthalen-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(difluoromethoxy)naphthalen-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146236239
Molecular FormulaC32H31F2N9O3
Molecular Weight627.66 g/mol
Exact Mass627.25
IUPAC NameN-[1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(difluoromethoxy)naphthalen-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CCC#N)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc4ccccc4cc3OC(F)F)n2)CC1
InChIInChI=1S/C32H31F2N9O3/c1-40(12-4-10-35)23-8-14-41(15-9-23)28(44)20-42-19-26(38-31(45)25-18-37-43-13-5-11-36-30(25)43)29(39-42)24-16-21-6-2-3-7-22(21)17-27(24)46-32(33)34/h2-3,5-7,11,13,16-19,23,32H,4,8-9,12,14-15,20H2,1H3,(H,38,45)
InChIKeyXTMKRXRIQXTFAW-UHFFFAOYSA-N
XLogP4.44
TPSA133.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.66
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(difluoromethoxy)naphthalen-2-yl]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-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(difluoromethoxy)naphthalen-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(difluoromethoxy)naphthalen-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146236239) is N-[1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(difluoromethoxy)naphthalen-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(difluoromethoxy)naphthalen-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(difluoromethoxy)naphthalen-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CCC#N)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc4ccccc4cc3OC(F)F)n2)CC1.
What is the InChIKey of N-[1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(difluoromethoxy)naphthalen-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XTMKRXRIQXTFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N9O3/c1-40(12-4-10-35)23-8-14-41(15-9-23)28(44)20-42-19-26(38-31(45)25-18-37-43-13-5-11-36-30(25)43)29(39-42)24-16-21-6-2-3-7-22(21)17-27(24)46-32(33)34/h2-3,5-7,11,13,16-19,23,32H,4,8-9,12,14-15,20H2,1H3,(H,38,45).
What are the key properties of N-[1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(difluoromethoxy)naphthalen-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(difluoromethoxy)naphthalen-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 627.66 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(difluoromethoxy)naphthalen-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146236239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).