6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(3,3-difluoropyrrolidin-1-yl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one

C21H15Cl2F2N5O2 — CID 151289523

IUPAC6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(3,3-difluoropyrrolidin-1-yl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(N4CCC(F)(F)C4)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C21H15Cl2F2N5O2/c1-11-7-12(22)8-13-17(11)27-19(32-20(13)31)15-9-16(29-6-4-21(24,25)10-29)28-30(15)18-14(23)3-2-5-26-18/h2-3,5,7-9H,4,6,10H2,1H3
InChIKeyOADBHEFLLCLRSR-UHFFFAOYSA-N
MW478.29 g/mol
LogP4.90
Rot. Bonds3

About 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(3,3-difluoropyrrolidin-1-yl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one

6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(3,3-difluoropyrrolidin-1-yl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one (PubChem CID 151289523) has the molecular formula C21H15Cl2F2N5O2 and a molecular weight of 478.29 g/mol. Its IUPAC name is 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(3,3-difluoropyrrolidin-1-yl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(3,3-difluoropyrrolidin-1-yl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
PubChem CID151289523
Molecular FormulaC21H15Cl2F2N5O2
Molecular Weight478.29 g/mol
Exact Mass477.06
IUPAC Name6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(3,3-difluoropyrrolidin-1-yl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(N4CCC(F)(F)C4)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C21H15Cl2F2N5O2/c1-11-7-12(22)8-13-17(11)27-19(32-20(13)31)15-9-16(29-6-4-21(24,25)10-29)28-30(15)18-14(23)3-2-5-26-18/h2-3,5,7-9H,4,6,10H2,1H3
InChIKeyOADBHEFLLCLRSR-UHFFFAOYSA-N
XLogP4.90
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.29
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(3,3-difluoropyrrolidin-1-yl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(3,3-difluoropyrrolidin-1-yl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one (CID 151289523) is 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(3,3-difluoropyrrolidin-1-yl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(3,3-difluoropyrrolidin-1-yl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(3,3-difluoropyrrolidin-1-yl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one is Cc1cc(Cl)cc2c(=O)oc(-c3cc(N4CCC(F)(F)C4)nn3-c3ncccc3Cl)nc12.
What is the InChIKey of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(3,3-difluoropyrrolidin-1-yl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
The InChIKey is OADBHEFLLCLRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F2N5O2/c1-11-7-12(22)8-13-17(11)27-19(32-20(13)31)15-9-16(29-6-4-21(24,25)10-29)28-30(15)18-14(23)3-2-5-26-18/h2-3,5,7-9H,4,6,10H2,1H3.
What are the key properties of 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(3,3-difluoropyrrolidin-1-yl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one?
6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(3,3-difluoropyrrolidin-1-yl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one has a molecular weight of 478.29 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(3,3-difluoropyrrolidin-1-yl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 151289523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).