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

C29H28F2N8O3 — CID 135186853

IUPACN-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc4ccccc4cc3OC(F)F)n2)CC1
InChIInChI=1S/C29H28F2N8O3/c1-2-36-10-12-37(13-11-36)25(40)18-38-17-23(34-28(41)22-16-33-39-9-5-8-32-27(22)39)26(35-38)21-14-19-6-3-4-7-20(19)15-24(21)42-29(30)31/h3-9,14-17,29H,2,10-13,18H2,1H3,(H,34,41)
InChIKeyIUZLYBQGYOZSIJ-UHFFFAOYSA-N
MW574.59 g/mol
LogP3.76
Rot. Bonds8

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

N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135186853) has the molecular formula C29H28F2N8O3 and a molecular weight of 574.59 g/mol. Its IUPAC name is N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135186853
Molecular FormulaC29H28F2N8O3
Molecular Weight574.59 g/mol
Exact Mass574.23
IUPAC NameN-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc4ccccc4cc3OC(F)F)n2)CC1
InChIInChI=1S/C29H28F2N8O3/c1-2-36-10-12-37(13-11-36)25(40)18-38-17-23(34-28(41)22-16-33-39-9-5-8-32-27(22)39)26(35-38)21-14-19-6-3-4-7-20(19)15-24(21)42-29(30)31/h3-9,14-17,29H,2,10-13,18H2,1H3,(H,34,41)
InChIKeyIUZLYBQGYOZSIJ-UHFFFAOYSA-N
XLogP3.76
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.59
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135186853) is N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc4ccccc4cc3OC(F)F)n2)CC1.
What is the InChIKey of N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IUZLYBQGYOZSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N8O3/c1-2-36-10-12-37(13-11-36)25(40)18-38-17-23(34-28(41)22-16-33-39-9-5-8-32-27(22)39)26(35-38)21-14-19-6-3-4-7-20(19)15-24(21)42-29(30)31/h3-9,14-17,29H,2,10-13,18H2,1H3,(H,34,41).
What are the key properties of N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 574.59 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135186853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).