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

C27H30ClF2N9O3 — CID 118522445

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C27H30ClF2N9O3/c1-35(2)8-9-36-10-12-37(13-11-36)23(40)17-38-16-21(33-26(41)20-15-32-39-7-3-6-31-25(20)39)24(34-38)19-14-18(28)4-5-22(19)42-27(29)30/h3-7,14-16,27H,8-13,17H2,1-2H3,(H,33,41)
InChIKeyXTNKHQZLZIGPKR-UHFFFAOYSA-N
MW602.05 g/mol
LogP2.81
Rot. Bonds10

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(dimethylamino)ethyl]piperazin-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-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522445) has the molecular formula C27H30ClF2N9O3 and a molecular weight of 602.05 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(dimethylamino)ethyl]piperazin-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-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522445
Molecular FormulaC27H30ClF2N9O3
Molecular Weight602.05 g/mol
Exact Mass601.21
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)CCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C27H30ClF2N9O3/c1-35(2)8-9-36-10-12-37(13-11-36)23(40)17-38-16-21(33-26(41)20-15-32-39-7-3-6-31-25(20)39)24(34-38)19-14-18(28)4-5-22(19)42-27(29)30/h3-7,14-16,27H,8-13,17H2,1-2H3,(H,33,41)
InChIKeyXTNKHQZLZIGPKR-UHFFFAOYSA-N
XLogP2.81
TPSA113.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.05
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(dimethylamino)ethyl]piperazin-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-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522445) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(dimethylamino)ethyl]piperazin-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-(dimethylamino)ethyl]piperazin-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-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)CCN1CCN(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-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XTNKHQZLZIGPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF2N9O3/c1-35(2)8-9-36-10-12-37(13-11-36)23(40)17-38-16-21(33-26(41)20-15-32-39-7-3-6-31-25(20)39)24(34-38)19-14-18(28)4-5-22(19)42-27(29)30/h3-7,14-16,27H,8-13,17H2,1-2H3,(H,33,41).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(dimethylamino)ethyl]piperazin-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-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 602.05 g/mol, XLogP of 2.81, 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-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).