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

C27H25F3N6O3 — CID 24970000

IUPACN-(2-morpholin-4-ylethyl)-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cccc(-c2ccnc3c(C(=O)NCCN4CCOCC4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H25F3N6O3/c28-27(29,30)20-5-1-4-19(15-20)25(37)34-21-6-2-3-18(16-21)23-7-8-31-24-22(17-33-36(23)24)26(38)32-9-10-35-11-13-39-14-12-35/h1-8,15-17H,9-14H2,(H,32,38)(H,34,37)
InChIKeyYMPDSPYFMVDETC-UHFFFAOYSA-N
MW538.53 g/mol
LogP3.73
Rot. Bonds7

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

N-(2-morpholin-4-ylethyl)-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 24970000) has the molecular formula C27H25F3N6O3 and a molecular weight of 538.53 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID24970000
Molecular FormulaC27H25F3N6O3
Molecular Weight538.53 g/mol
Exact Mass538.19
IUPAC NameN-(2-morpholin-4-ylethyl)-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cccc(-c2ccnc3c(C(=O)NCCN4CCOCC4)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H25F3N6O3/c28-27(29,30)20-5-1-4-19(15-20)25(37)34-21-6-2-3-18(16-21)23-7-8-31-24-22(17-33-36(23)24)26(38)32-9-10-35-11-13-39-14-12-35/h1-8,15-17H,9-14H2,(H,32,38)(H,34,37)
InChIKeyYMPDSPYFMVDETC-UHFFFAOYSA-N
XLogP3.73
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 24970000) is N-(2-morpholin-4-ylethyl)-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cccc(-c2ccnc3c(C(=O)NCCN4CCOCC4)cnn23)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YMPDSPYFMVDETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3/c28-27(29,30)20-5-1-4-19(15-20)25(37)34-21-6-2-3-18(16-21)23-7-8-31-24-22(17-33-36(23)24)26(38)32-9-10-35-11-13-39-14-12-35/h1-8,15-17H,9-14H2,(H,32,38)(H,34,37).
What are the key properties of N-(2-morpholin-4-ylethyl)-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(2-morpholin-4-ylethyl)-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 538.53 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 24970000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).