(5R)-3-chloro-6-[1-(difluoromethyl)pyrazole-4-carbonyl]-1,4,5-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one

C15H15ClF2N4O2 — CID 171808308

IUPAC(5R)-3-chloro-6-[1-(difluoromethyl)pyrazole-4-carbonyl]-1,4,5-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
SMILESCc1c2c(n(C)c(=O)c1Cl)CN(C(=O)c1cnn(C(F)F)c1)[C@@H]2C
InChIInChI=1S/C15H15ClF2N4O2/c1-7-11-8(2)21(6-10(11)20(3)14(24)12(7)16)13(23)9-4-19-22(5-9)15(17)18/h4-5,8,15H,6H2,1-3H3/t8-/m1/s1
InChIKeyLTRMSHZBGBDDER-MRVPVSSYSA-N
MW356.76 g/mol
LogP2.66
Rot. Bonds2

About (5R)-3-chloro-6-[1-(difluoromethyl)pyrazole-4-carbonyl]-1,4,5-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one

(5R)-3-chloro-6-[1-(difluoromethyl)pyrazole-4-carbonyl]-1,4,5-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one (PubChem CID 171808308) has the molecular formula C15H15ClF2N4O2 and a molecular weight of 356.76 g/mol. Its IUPAC name is (5R)-3-chloro-6-[1-(difluoromethyl)pyrazole-4-carbonyl]-1,4,5-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one.

Molecular Properties

Compound Name(5R)-3-chloro-6-[1-(difluoromethyl)pyrazole-4-carbonyl]-1,4,5-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
PubChem CID171808308
Molecular FormulaC15H15ClF2N4O2
Molecular Weight356.76 g/mol
Exact Mass356.09
IUPAC Name(5R)-3-chloro-6-[1-(difluoromethyl)pyrazole-4-carbonyl]-1,4,5-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
SMILESCc1c2c(n(C)c(=O)c1Cl)CN(C(=O)c1cnn(C(F)F)c1)[C@@H]2C
InChIInChI=1S/C15H15ClF2N4O2/c1-7-11-8(2)21(6-10(11)20(3)14(24)12(7)16)13(23)9-4-19-22(5-9)15(17)18/h4-5,8,15H,6H2,1-3H3/t8-/m1/s1
InChIKeyLTRMSHZBGBDDER-MRVPVSSYSA-N
XLogP2.66
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.76
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-chloro-6-[1-(difluoromethyl)pyrazole-4-carbonyl]-1,4,5-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The IUPAC name of (5R)-3-chloro-6-[1-(difluoromethyl)pyrazole-4-carbonyl]-1,4,5-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one (CID 171808308) is (5R)-3-chloro-6-[1-(difluoromethyl)pyrazole-4-carbonyl]-1,4,5-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one.
What is the SMILES notation for (5R)-3-chloro-6-[1-(difluoromethyl)pyrazole-4-carbonyl]-1,4,5-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The canonical SMILES for (5R)-3-chloro-6-[1-(difluoromethyl)pyrazole-4-carbonyl]-1,4,5-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one is Cc1c2c(n(C)c(=O)c1Cl)CN(C(=O)c1cnn(C(F)F)c1)[C@@H]2C.
What is the InChIKey of (5R)-3-chloro-6-[1-(difluoromethyl)pyrazole-4-carbonyl]-1,4,5-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The InChIKey is LTRMSHZBGBDDER-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H15ClF2N4O2/c1-7-11-8(2)21(6-10(11)20(3)14(24)12(7)16)13(23)9-4-19-22(5-9)15(17)18/h4-5,8,15H,6H2,1-3H3/t8-/m1/s1.
What are the key properties of (5R)-3-chloro-6-[1-(difluoromethyl)pyrazole-4-carbonyl]-1,4,5-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
(5R)-3-chloro-6-[1-(difluoromethyl)pyrazole-4-carbonyl]-1,4,5-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one has a molecular weight of 356.76 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-chloro-6-[1-(difluoromethyl)pyrazole-4-carbonyl]-1,4,5-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one is sourced from PubChem (CID 171808308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).