1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea

C18H18Cl2F2N6O4 — CID 129072265

IUPAC1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCOCCO[C@@H](C)c1c(NC(=O)Nc2cnc(OC(F)F)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C18H18Cl2F2N6O4/c1-9(31-4-3-30-2)15-12(8-23-14-6-13(20)27-28(14)15)26-18(29)25-10-5-11(19)16(24-7-10)32-17(21)22/h5-9,17H,3-4H2,1-2H3,(H2,25,26,29)/t9-/m0/s1
InChIKeySKNDRVRACOQTRZ-VIFPVBQESA-N
MW491.28 g/mol
LogP4.40
Rot. Bonds9

About 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea

1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea (PubChem CID 129072265) has the molecular formula C18H18Cl2F2N6O4 and a molecular weight of 491.28 g/mol. Its IUPAC name is 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea
PubChem CID129072265
Molecular FormulaC18H18Cl2F2N6O4
Molecular Weight491.28 g/mol
Exact Mass490.07
IUPAC Name1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCOCCO[C@@H](C)c1c(NC(=O)Nc2cnc(OC(F)F)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C18H18Cl2F2N6O4/c1-9(31-4-3-30-2)15-12(8-23-14-6-13(20)27-28(14)15)26-18(29)25-10-5-11(19)16(24-7-10)32-17(21)22/h5-9,17H,3-4H2,1-2H3,(H2,25,26,29)/t9-/m0/s1
InChIKeySKNDRVRACOQTRZ-VIFPVBQESA-N
XLogP4.40
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.28
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea with MolForge

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Related Compounds

1-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-3-(2-chloro-7-((1R,2R)-1,2-dimethoxypropyl)pyrazolo[1,5-a]pyrimidin-6-yl)urea
CID 129072285
Urea, N-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-N'-[2-(trifluoromethyl)-4-pyridinyl]-
CID 118540057
1-[2-chloro-7-[(1R)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 129072223
1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 129072335
US9815842, Example 106
CID 118540046
US9815842, Example 75
CID 118540066
US9815842, Example 37
CID 118540110
US9815842, Example 108
CID 118540126
US9815842, Example 90
CID 118540155
US9815842, Example 15
CID 118540180
US9815842, Example 92
CID 118540207
US9815842, Example 41
CID 118540209

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The IUPAC name of 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea (CID 129072265) is 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea.
What is the SMILES notation for 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The canonical SMILES for 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea is COCCO[C@@H](C)c1c(NC(=O)Nc2cnc(OC(F)F)c(Cl)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The InChIKey is SKNDRVRACOQTRZ-VIFPVBQESA-N. The full InChI is InChI=1S/C18H18Cl2F2N6O4/c1-9(31-4-3-30-2)15-12(8-23-14-6-13(20)27-28(14)15)26-18(29)25-10-5-11(19)16(24-7-10)32-17(21)22/h5-9,17H,3-4H2,1-2H3,(H2,25,26,29)/t9-/m0/s1.
What are the key properties of 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea?
1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea has a molecular weight of 491.28 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-(2-methoxyethoxy)ethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea is sourced from PubChem (CID 129072265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).