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

C16H14Cl2F2N6O3 — CID 129072364

IUPAC1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCO[C@@H](C)c1c(NC(=O)Nc2cnc(OC(F)F)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C16H14Cl2F2N6O3/c1-7(28-2)13-10(6-21-12-4-11(18)25-26(12)13)24-16(27)23-8-3-9(17)14(22-5-8)29-15(19)20/h3-7,15H,1-2H3,(H2,23,24,27)/t7-/m0/s1
InChIKeyYZPQIGOQVAFXSC-ZETCQYMHSA-N
MW447.23 g/mol
LogP4.38
Rot. Bonds6

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

1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea (PubChem CID 129072364) has the molecular formula C16H14Cl2F2N6O3 and a molecular weight of 447.23 g/mol. Its IUPAC name is 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea.

Molecular Properties

Compound Name1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea
PubChem CID129072364
Molecular FormulaC16H14Cl2F2N6O3
Molecular Weight447.23 g/mol
Exact Mass446.05
IUPAC Name1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea
SMILESCO[C@@H](C)c1c(NC(=O)Nc2cnc(OC(F)F)c(Cl)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C16H14Cl2F2N6O3/c1-7(28-2)13-10(6-21-12-4-11(18)25-26(12)13)24-16(27)23-8-3-9(17)14(22-5-8)29-15(19)20/h3-7,15H,1-2H3,(H2,23,24,27)/t7-/m0/s1
InChIKeyYZPQIGOQVAFXSC-ZETCQYMHSA-N
XLogP4.38
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.23
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]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-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea (CID 129072364) is 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]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-methoxyethyl]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-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea is CO[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-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea?
The InChIKey is YZPQIGOQVAFXSC-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H14Cl2F2N6O3/c1-7(28-2)13-10(6-21-12-4-11(18)25-26(12)13)24-16(27)23-8-3-9(17)14(22-5-8)29-15(19)20/h3-7,15H,1-2H3,(H2,23,24,27)/t7-/m0/s1.
What are the key properties of 1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea?
1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea has a molecular weight of 447.23 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]urea is sourced from PubChem (CID 129072364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).