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

C25H22ClF3N6O3 — CID 45273140

IUPAC7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-methoxypropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOCCCNC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C25H22ClF3N6O3/c1-38-11-3-9-31-23(36)18-14-32-35-21(8-10-30-22(18)35)15-4-2-5-16(12-15)33-24(37)34-17-6-7-20(26)19(13-17)25(27,28)29/h2,4-8,10,12-14H,3,9,11H2,1H3,(H,31,36)(H2,33,34,37)
InChIKeyKLLPYYZIOZFGQS-UHFFFAOYSA-N
MW546.94 g/mol
LogP5.48
Rot. Bonds8

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

7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-methoxypropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 45273140) has the molecular formula C25H22ClF3N6O3 and a molecular weight of 546.94 g/mol. Its IUPAC name is 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-methoxypropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-methoxypropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID45273140
Molecular FormulaC25H22ClF3N6O3
Molecular Weight546.94 g/mol
Exact Mass546.14
IUPAC Name7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-methoxypropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOCCCNC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C25H22ClF3N6O3/c1-38-11-3-9-31-23(36)18-14-32-35-21(8-10-30-22(18)35)15-4-2-5-16(12-15)33-24(37)34-17-6-7-20(26)19(13-17)25(27,28)29/h2,4-8,10,12-14H,3,9,11H2,1H3,(H,31,36)(H2,33,34,37)
InChIKeyKLLPYYZIOZFGQS-UHFFFAOYSA-N
XLogP5.48
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.94
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-methoxypropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-methoxypropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 45273140) is 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-methoxypropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-methoxypropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-methoxypropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COCCCNC(=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-(3-methoxypropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KLLPYYZIOZFGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N6O3/c1-38-11-3-9-31-23(36)18-14-32-35-21(8-10-30-22(18)35)15-4-2-5-16(12-15)33-24(37)34-17-6-7-20(26)19(13-17)25(27,28)29/h2,4-8,10,12-14H,3,9,11H2,1H3,(H,31,36)(H2,33,34,37).
What are the key properties of 7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-methoxypropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-methoxypropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 546.94 g/mol, XLogP of 5.48, 8 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-(3-methoxypropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 45273140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).