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

C31H31F2N9O4 — CID 135188103

IUPACN-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C(=O)CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc4ccccc4cc3OC(F)F)n2)CC1
InChIInChI=1S/C31H31F2N9O4/c1-38(2)26(43)18-39-10-12-40(13-11-39)27(44)19-41-17-24(36-30(45)23-16-35-42-9-5-8-34-29(23)42)28(37-41)22-14-20-6-3-4-7-21(20)15-25(22)46-31(32)33/h3-9,14-17,31H,10-13,18-19H2,1-2H3,(H,36,45)
InChIKeyTUYPRUOSDMDIKE-UHFFFAOYSA-N
MW631.64 g/mol
LogP2.83
Rot. Bonds9

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

N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135188103) has the molecular formula C31H31F2N9O4 and a molecular weight of 631.64 g/mol. Its IUPAC name is N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-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-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135188103
Molecular FormulaC31H31F2N9O4
Molecular Weight631.64 g/mol
Exact Mass631.25
IUPAC NameN-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C(=O)CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc4ccccc4cc3OC(F)F)n2)CC1
InChIInChI=1S/C31H31F2N9O4/c1-38(2)26(43)18-39-10-12-40(13-11-39)27(44)19-41-17-24(36-30(45)23-16-35-42-9-5-8-34-29(23)42)28(37-41)22-14-20-6-3-4-7-21(20)15-25(22)46-31(32)33/h3-9,14-17,31H,10-13,18-19H2,1-2H3,(H,36,45)
InChIKeyTUYPRUOSDMDIKE-UHFFFAOYSA-N
XLogP2.83
TPSA130.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.64
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-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-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135188103) is N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-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-[2-(dimethylamino)-2-oxoethyl]piperazin-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-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)C(=O)CN1CCN(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-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is TUYPRUOSDMDIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N9O4/c1-38(2)26(43)18-39-10-12-40(13-11-39)27(44)19-41-17-24(36-30(45)23-16-35-42-9-5-8-34-29(23)42)28(37-41)22-14-20-6-3-4-7-21(20)15-25(22)46-31(32)33/h3-9,14-17,31H,10-13,18-19H2,1-2H3,(H,36,45).
What are the key properties of N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 631.64 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135188103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).