1-[3-[6-(3-piperidin-4-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride

C26H26ClF3N6O2 — CID 68595425

IUPAC1-[3-[6-(3-piperidin-4-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride
SMILESCl.O=C(NCC(F)(F)F)Nc1cccc(-c2cnn3cc(-c4cccc(OC5CCNCC5)c4)cnc23)c1
InChIInChI=1S/C26H25F3N6O2.ClH/c27-26(28,29)16-32-25(36)34-20-5-1-4-18(11-20)23-14-33-35-15-19(13-31-24(23)35)17-3-2-6-22(12-17)37-21-7-9-30-10-8-21;/h1-6,11-15,21,30H,7-10,16H2,(H2,32,34,36);1H
InChIKeyXLKWAAWZUQRPIW-UHFFFAOYSA-N
MW546.98 g/mol
LogP5.30
Rot. Bonds6

About 1-[3-[6-(3-piperidin-4-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride

1-[3-[6-(3-piperidin-4-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride (PubChem CID 68595425) has the molecular formula C26H26ClF3N6O2 and a molecular weight of 546.98 g/mol. Its IUPAC name is 1-[3-[6-(3-piperidin-4-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[3-[6-(3-piperidin-4-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride
PubChem CID68595425
Molecular FormulaC26H26ClF3N6O2
Molecular Weight546.98 g/mol
Exact Mass546.18
IUPAC Name1-[3-[6-(3-piperidin-4-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride
SMILESCl.O=C(NCC(F)(F)F)Nc1cccc(-c2cnn3cc(-c4cccc(OC5CCNCC5)c4)cnc23)c1
InChIInChI=1S/C26H25F3N6O2.ClH/c27-26(28,29)16-32-25(36)34-20-5-1-4-18(11-20)23-14-33-35-15-19(13-31-24(23)35)17-3-2-6-22(12-17)37-21-7-9-30-10-8-21;/h1-6,11-15,21,30H,7-10,16H2,(H2,32,34,36);1H
InChIKeyXLKWAAWZUQRPIW-UHFFFAOYSA-N
XLogP5.30
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.98
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[6-[3-(morpholin-4-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride
CID 68595629
1-(2-aminoethyl)-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]urea
CID 59320954
N-[3-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide
CID 10133022
1-[3-[7-[3-(oxan-4-ylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320974
1-[3-[7-(1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 67980550
3-(3-chlorophenyl)-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628383
1-[3-[7-(1-ethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321171
4-[3-(2,2,2-trifluoroethoxy)phenoxy]piperidine
CID 67168614
tert-butyl 4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 67980046
N-(oxan-4-yl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide
CID 57384888
1-[3-[7-[1-[1-(2-cyclopropylacetyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 57388124
1-[3-(7-methoxyimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320981

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(3-piperidin-4-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
The IUPAC name of 1-[3-[6-(3-piperidin-4-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride (CID 68595425) is 1-[3-[6-(3-piperidin-4-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride.
What is the SMILES notation for 1-[3-[6-(3-piperidin-4-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
The canonical SMILES for 1-[3-[6-(3-piperidin-4-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride is Cl.O=C(NCC(F)(F)F)Nc1cccc(-c2cnn3cc(-c4cccc(OC5CCNCC5)c4)cnc23)c1.
What is the InChIKey of 1-[3-[6-(3-piperidin-4-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
The InChIKey is XLKWAAWZUQRPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2.ClH/c27-26(28,29)16-32-25(36)34-20-5-1-4-18(11-20)23-14-33-35-15-19(13-31-24(23)35)17-3-2-6-22(12-17)37-21-7-9-30-10-8-21;/h1-6,11-15,21,30H,7-10,16H2,(H2,32,34,36);1H.
What are the key properties of 1-[3-[6-(3-piperidin-4-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride?
1-[3-[6-(3-piperidin-4-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride has a molecular weight of 546.98 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(3-piperidin-4-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride is sourced from PubChem (CID 68595425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).