1-[2-chloro-7-[2-(oxan-4-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea

C21H22ClF3N6O2 — CID 118540134

IUPAC1-[2-chloro-7-[2-(oxan-4-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCC(C)(c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12)C1CCOCC1
InChIInChI=1S/C21H22ClF3N6O2/c1-20(2,12-4-7-33-8-5-12)18-14(11-27-17-10-16(22)30-31(17)18)29-19(32)28-13-3-6-26-15(9-13)21(23,24)25/h3,6,9-12H,4-5,7-8H2,1-2H3,(H2,26,28,29,32)
InChIKeyPTPDVFDUHCJQLR-UHFFFAOYSA-N
MW482.89 g/mol
LogP5.14
Rot. Bonds4

About 1-[2-chloro-7-[2-(oxan-4-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea

1-[2-chloro-7-[2-(oxan-4-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 118540134) has the molecular formula C21H22ClF3N6O2 and a molecular weight of 482.89 g/mol. Its IUPAC name is 1-[2-chloro-7-[2-(oxan-4-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-[2-(oxan-4-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID118540134
Molecular FormulaC21H22ClF3N6O2
Molecular Weight482.89 g/mol
Exact Mass482.14
IUPAC Name1-[2-chloro-7-[2-(oxan-4-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCC(C)(c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12)C1CCOCC1
InChIInChI=1S/C21H22ClF3N6O2/c1-20(2,12-4-7-33-8-5-12)18-14(11-27-17-10-16(22)30-31(17)18)29-19(32)28-13-3-6-26-15(9-13)21(23,24)25/h3,6,9-12H,4-5,7-8H2,1-2H3,(H2,26,28,29,32)
InChIKeyPTPDVFDUHCJQLR-UHFFFAOYSA-N
XLogP5.14
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.89
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[2-(oxan-4-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-[2-(oxan-4-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (CID 118540134) is 1-[2-chloro-7-[2-(oxan-4-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[2-chloro-7-[2-(oxan-4-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-[2-(oxan-4-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is CC(C)(c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12)C1CCOCC1.
What is the InChIKey of 1-[2-chloro-7-[2-(oxan-4-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is PTPDVFDUHCJQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N6O2/c1-20(2,12-4-7-33-8-5-12)18-14(11-27-17-10-16(22)30-31(17)18)29-19(32)28-13-3-6-26-15(9-13)21(23,24)25/h3,6,9-12H,4-5,7-8H2,1-2H3,(H2,26,28,29,32).
What are the key properties of 1-[2-chloro-7-[2-(oxan-4-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
1-[2-chloro-7-[2-(oxan-4-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 482.89 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[2-(oxan-4-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 118540134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).