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

C28H28ClF2N9O3 — CID 118522534

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CCC#N)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C28H28ClF2N9O3/c1-37(10-2-8-32)19-6-12-38(13-7-19)24(41)17-39-16-22(35-27(42)21-15-34-40-11-3-9-33-26(21)40)25(36-39)20-14-18(29)4-5-23(20)43-28(30)31/h3-5,9,11,14-16,19,28H,2,6-7,10,12-13,17H2,1H3,(H,35,42)
InChIKeyITNFPSJJBYFVEA-UHFFFAOYSA-N
MW612.04 g/mol
LogP3.94
Rot. Bonds10

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522534) has the molecular formula C28H28ClF2N9O3 and a molecular weight of 612.04 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522534
Molecular FormulaC28H28ClF2N9O3
Molecular Weight612.04 g/mol
Exact Mass611.20
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CCC#N)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C28H28ClF2N9O3/c1-37(10-2-8-32)19-6-12-38(13-7-19)24(41)17-39-16-22(35-27(42)21-15-34-40-11-3-9-33-26(21)40)25(36-39)20-14-18(29)4-5-23(20)43-28(30)31/h3-5,9,11,14-16,19,28H,2,6-7,10,12-13,17H2,1H3,(H,35,42)
InChIKeyITNFPSJJBYFVEA-UHFFFAOYSA-N
XLogP3.94
TPSA133.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.04
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyanoethyl(methyl)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-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522534) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CCC#N)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ITNFPSJJBYFVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N9O3/c1-37(10-2-8-32)19-6-12-38(13-7-19)24(41)17-39-16-22(35-27(42)21-15-34-40-11-3-9-33-26(21)40)25(36-39)20-14-18(29)4-5-23(20)43-28(30)31/h3-5,9,11,14-16,19,28H,2,6-7,10,12-13,17H2,1H3,(H,35,42).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 612.04 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-cyanoethyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).