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

C18H16ClF3N6O2 — CID 118540080

IUPAC1-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCOCC1(c2c(NC(=O)Nc3ccnc(C(F)(F)F)c3)cnc3cc(Cl)nn23)CC1
InChIInChI=1S/C18H16ClF3N6O2/c1-30-9-17(3-4-17)15-11(8-24-14-7-13(19)27-28(14)15)26-16(29)25-10-2-5-23-12(6-10)18(20,21)22/h2,5-8H,3-4,9H2,1H3,(H2,23,25,26,29)
InChIKeyGCCPHSSBTGEYIH-UHFFFAOYSA-N
MW440.81 g/mol
LogP4.12
Rot. Bonds5

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

1-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 118540080) has the molecular formula C18H16ClF3N6O2 and a molecular weight of 440.81 g/mol. Its IUPAC name is 1-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID118540080
Molecular FormulaC18H16ClF3N6O2
Molecular Weight440.81 g/mol
Exact Mass440.10
IUPAC Name1-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCOCC1(c2c(NC(=O)Nc3ccnc(C(F)(F)F)c3)cnc3cc(Cl)nn23)CC1
InChIInChI=1S/C18H16ClF3N6O2/c1-30-9-17(3-4-17)15-11(8-24-14-7-13(19)27-28(14)15)26-16(29)25-10-2-5-23-12(6-10)18(20,21)22/h2,5-8H,3-4,9H2,1H3,(H2,23,25,26,29)
InChIKeyGCCPHSSBTGEYIH-UHFFFAOYSA-N
XLogP4.12
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.81
LogP ≤ 54.12
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-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea (CID 118540080) is 1-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is COCC1(c2c(NC(=O)Nc3ccnc(C(F)(F)F)c3)cnc3cc(Cl)nn23)CC1.
What is the InChIKey of 1-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is GCCPHSSBTGEYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N6O2/c1-30-9-17(3-4-17)15-11(8-24-14-7-13(19)27-28(14)15)26-16(29)25-10-2-5-23-12(6-10)18(20,21)22/h2,5-8H,3-4,9H2,1H3,(H2,23,25,26,29).
What are the key properties of 1-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea?
1-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 440.81 g/mol, XLogP of 4.12, 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-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 118540080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).