2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C23H17ClF3N5O — CID 123191112

IUPAC2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(-n2nc(Cc3c(F)ccc(F)c3F)c3cc(Cl)ccc32)nc2c1C(C)(C)C(=O)N2
InChIInChI=1S/C23H17ClF3N5O/c1-10-18-20(29-21(33)23(18,2)3)30-22(28-10)32-17-7-4-11(24)8-13(17)16(31-32)9-12-14(25)5-6-15(26)19(12)27/h4-8H,9H2,1-3H3,(H,28,29,30,33)
InChIKeyMMJFFVVHDNMOLK-UHFFFAOYSA-N
MW471.87 g/mol
LogP5.02
Rot. Bonds3

About 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 123191112) has the molecular formula C23H17ClF3N5O and a molecular weight of 471.87 g/mol. Its IUPAC name is 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID123191112
Molecular FormulaC23H17ClF3N5O
Molecular Weight471.87 g/mol
Exact Mass471.11
IUPAC Name2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(-n2nc(Cc3c(F)ccc(F)c3F)c3cc(Cl)ccc32)nc2c1C(C)(C)C(=O)N2
InChIInChI=1S/C23H17ClF3N5O/c1-10-18-20(29-21(33)23(18,2)3)30-22(28-10)32-17-7-4-11(24)8-13(17)16(31-32)9-12-14(25)5-6-15(26)19(12)27/h4-8H,9H2,1-3H3,(H,28,29,30,33)
InChIKeyMMJFFVVHDNMOLK-UHFFFAOYSA-N
XLogP5.02
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.87
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 123191112) is 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc(-n2nc(Cc3c(F)ccc(F)c3F)c3cc(Cl)ccc32)nc2c1C(C)(C)C(=O)N2.
What is the InChIKey of 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is MMJFFVVHDNMOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O/c1-10-18-20(29-21(33)23(18,2)3)30-22(28-10)32-17-7-4-11(24)8-13(17)16(31-32)9-12-14(25)5-6-15(26)19(12)27/h4-8H,9H2,1-3H3,(H,28,29,30,33).
What are the key properties of 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 471.87 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 123191112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).