2-[1-[5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetic acid

C30H29F3N6O4 — CID 118336540

IUPAC2-[1-[5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetic acid
SMILESCc1nc2c(OCc3c(F)ccc(F)c3F)cccn2c1-c1nc2c(c(N3CCC(CC(=O)O)CC3)n1)C(C)(C)C(=O)N2
InChIInChI=1S/C30H29F3N6O4/c1-15-24(39-10-4-5-20(27(39)34-15)43-14-17-18(31)6-7-19(32)23(17)33)26-35-25-22(30(2,3)29(42)37-25)28(36-26)38-11-8-16(9-12-38)13-21(40)41/h4-7,10,16H,8-9,11-14H2,1-3H3,(H,40,41)(H,35,36,37,42)
InChIKeyLUQQBYFTDHTMET-UHFFFAOYSA-N
MW594.59 g/mol
LogP5.02
Rot. Bonds7

About 2-[1-[5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetic acid

2-[1-[5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetic acid (PubChem CID 118336540) has the molecular formula C30H29F3N6O4 and a molecular weight of 594.59 g/mol. Its IUPAC name is 2-[1-[5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetic acid
PubChem CID118336540
Molecular FormulaC30H29F3N6O4
Molecular Weight594.59 g/mol
Exact Mass594.22
IUPAC Name2-[1-[5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetic acid
SMILESCc1nc2c(OCc3c(F)ccc(F)c3F)cccn2c1-c1nc2c(c(N3CCC(CC(=O)O)CC3)n1)C(C)(C)C(=O)N2
InChIInChI=1S/C30H29F3N6O4/c1-15-24(39-10-4-5-20(27(39)34-15)43-14-17-18(31)6-7-19(32)23(17)33)26-35-25-22(30(2,3)29(42)37-25)28(36-26)38-11-8-16(9-12-38)13-21(40)41/h4-7,10,16H,8-9,11-14H2,1-3H3,(H,40,41)(H,35,36,37,42)
InChIKeyLUQQBYFTDHTMET-UHFFFAOYSA-N
XLogP5.02
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.59
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[1-[5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetic acid (CID 118336540) is 2-[1-[5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetic acid is Cc1nc2c(OCc3c(F)ccc(F)c3F)cccn2c1-c1nc2c(c(N3CCC(CC(=O)O)CC3)n1)C(C)(C)C(=O)N2.
What is the InChIKey of 2-[1-[5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetic acid?
The InChIKey is LUQQBYFTDHTMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O4/c1-15-24(39-10-4-5-20(27(39)34-15)43-14-17-18(31)6-7-19(32)23(17)33)26-35-25-22(30(2,3)29(42)37-25)28(36-26)38-11-8-16(9-12-38)13-21(40)41/h4-7,10,16H,8-9,11-14H2,1-3H3,(H,40,41)(H,35,36,37,42).
What are the key properties of 2-[1-[5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetic acid?
2-[1-[5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetic acid has a molecular weight of 594.59 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 118336540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).