7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H27ClF3N7O2 — CID 45268883

IUPAC7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C27H27ClF3N7O2/c1-3-37(4-2)13-12-33-25(39)20-16-34-38-23(10-11-32-24(20)38)17-6-5-7-18(14-17)35-26(40)36-19-8-9-22(28)21(15-19)27(29,30)31/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,33,39)(H2,35,36,40)
InChIKeyVWBONYFKEMSEAV-UHFFFAOYSA-N
MW574.01 g/mol
LogP5.78
Rot. Bonds9

About 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 45268883) has the molecular formula C27H27ClF3N7O2 and a molecular weight of 574.01 g/mol. Its IUPAC name is 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID45268883
Molecular FormulaC27H27ClF3N7O2
Molecular Weight574.01 g/mol
Exact Mass573.19
IUPAC Name7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C27H27ClF3N7O2/c1-3-37(4-2)13-12-33-25(39)20-16-34-38-23(10-11-32-24(20)38)17-6-5-7-18(14-17)35-26(40)36-19-8-9-22(28)21(15-19)27(29,30)31/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,33,39)(H2,35,36,40)
InChIKeyVWBONYFKEMSEAV-UHFFFAOYSA-N
XLogP5.78
TPSA103.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.01
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 45268883) is 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCN(CC)CCNC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccnc12.
What is the InChIKey of 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VWBONYFKEMSEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N7O2/c1-3-37(4-2)13-12-33-25(39)20-16-34-38-23(10-11-32-24(20)38)17-6-5-7-18(14-17)35-26(40)36-19-8-9-22(28)21(15-19)27(29,30)31/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,33,39)(H2,35,36,40).
What are the key properties of 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 574.01 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 45268883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).