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

C18H18ClF3N6O2 — CID 118540110

IUPAC1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCO[C@@H](c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12)C(C)C
InChIInChI=1S/C18H18ClF3N6O2/c1-9(2)16(30-3)15-11(8-24-14-7-13(19)27-28(14)15)26-17(29)25-10-4-5-23-12(6-10)18(20,21)22/h4-9,16H,1-3H3,(H2,23,25,26,29)/t16-/m1/s1
InChIKeyRCOAOGBCUNIRLJ-MRXNPFEDSA-N
MW442.83 g/mol
LogP4.78
Rot. Bonds5

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

1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 118540110) has the molecular formula C18H18ClF3N6O2 and a molecular weight of 442.83 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID118540110
Molecular FormulaC18H18ClF3N6O2
Molecular Weight442.83 g/mol
Exact Mass442.11
IUPAC Name1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCO[C@@H](c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12)C(C)C
InChIInChI=1S/C18H18ClF3N6O2/c1-9(2)16(30-3)15-11(8-24-14-7-13(19)27-28(14)15)26-17(29)25-10-4-5-23-12(6-10)18(20,21)22/h4-9,16H,1-3H3,(H2,23,25,26,29)/t16-/m1/s1
InChIKeyRCOAOGBCUNIRLJ-MRXNPFEDSA-N
XLogP4.78
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.83
LogP ≤ 54.78
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-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (CID 118540110) is 1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is CO[C@@H](c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12)C(C)C.
What is the InChIKey of 1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is RCOAOGBCUNIRLJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18ClF3N6O2/c1-9(2)16(30-3)15-11(8-24-14-7-13(19)27-28(14)15)26-17(29)25-10-4-5-23-12(6-10)18(20,21)22/h4-9,16H,1-3H3,(H2,23,25,26,29)/t16-/m1/s1.
What are the key properties of 1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 442.83 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[(1R)-1-methoxy-2-methylpropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 118540110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).