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

C17H16ClF3N6O2 — CID 118540180

IUPAC1-[2-chloro-7-(2-methoxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCOC(C)(C)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C17H16ClF3N6O2/c1-16(2,29-3)14-10(8-23-13-7-12(18)26-27(13)14)25-15(28)24-9-4-5-22-11(6-9)17(19,20)21/h4-8H,1-3H3,(H2,22,24,25,28)
InChIKeyPINGLSOLCPNZHX-UHFFFAOYSA-N
MW428.80 g/mol
LogP4.32
Rot. Bonds4

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

1-[2-chloro-7-(2-methoxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 118540180) has the molecular formula C17H16ClF3N6O2 and a molecular weight of 428.80 g/mol. Its IUPAC name is 1-[2-chloro-7-(2-methoxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-(2-methoxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID118540180
Molecular FormulaC17H16ClF3N6O2
Molecular Weight428.80 g/mol
Exact Mass428.10
IUPAC Name1-[2-chloro-7-(2-methoxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCOC(C)(C)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C17H16ClF3N6O2/c1-16(2,29-3)14-10(8-23-13-7-12(18)26-27(13)14)25-15(28)24-9-4-5-22-11(6-9)17(19,20)21/h4-8H,1-3H3,(H2,22,24,25,28)
InChIKeyPINGLSOLCPNZHX-UHFFFAOYSA-N
XLogP4.32
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.80
LogP ≤ 54.32
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-methoxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-(2-methoxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (CID 118540180) is 1-[2-chloro-7-(2-methoxypropan-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-methoxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-(2-methoxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is COC(C)(C)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-(2-methoxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is PINGLSOLCPNZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N6O2/c1-16(2,29-3)14-10(8-23-13-7-12(18)26-27(13)14)25-15(28)24-9-4-5-22-11(6-9)17(19,20)21/h4-8H,1-3H3,(H2,22,24,25,28).
What are the key properties of 1-[2-chloro-7-(2-methoxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
1-[2-chloro-7-(2-methoxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 428.80 g/mol, XLogP of 4.32, 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-methoxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 118540180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).