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

C27H25ClF3N7O3 — CID 45269730

IUPAC7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cccc(-c2ccnc3c(C(=O)NCCN4CCOCC4)cnn23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H25ClF3N7O3/c28-22-5-4-19(15-21(22)27(29,30)31)36-26(40)35-18-3-1-2-17(14-18)23-6-7-32-24-20(16-34-38(23)24)25(39)33-8-9-37-10-12-41-13-11-37/h1-7,14-16H,8-13H2,(H,33,39)(H2,35,36,40)
InChIKeyFWFGUQBBFCETAJ-UHFFFAOYSA-N
MW587.99 g/mol
LogP4.77
Rot. Bonds7

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

7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 45269730) has the molecular formula C27H25ClF3N7O3 and a molecular weight of 587.99 g/mol. Its IUPAC name is 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID45269730
Molecular FormulaC27H25ClF3N7O3
Molecular Weight587.99 g/mol
Exact Mass587.17
IUPAC Name7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cccc(-c2ccnc3c(C(=O)NCCN4CCOCC4)cnn23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H25ClF3N7O3/c28-22-5-4-19(15-21(22)27(29,30)31)36-26(40)35-18-3-1-2-17(14-18)23-6-7-32-24-20(16-34-38(23)24)25(39)33-8-9-37-10-12-41-13-11-37/h1-7,14-16H,8-13H2,(H,33,39)(H2,35,36,40)
InChIKeyFWFGUQBBFCETAJ-UHFFFAOYSA-N
XLogP4.77
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.99
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 45269730) is 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cccc(-c2ccnc3c(C(=O)NCCN4CCOCC4)cnn23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FWFGUQBBFCETAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N7O3/c28-22-5-4-19(15-21(22)27(29,30)31)36-26(40)35-18-3-1-2-17(14-18)23-6-7-32-24-20(16-34-38(23)24)25(39)33-8-9-37-10-12-41-13-11-37/h1-7,14-16H,8-13H2,(H,33,39)(H2,35,36,40).
What are the key properties of 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 587.99 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 45269730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).