5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-N-(3,3,3-trifluoropropyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

C27H22F6N6O3 — CID 118336634

IUPAC5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-N-(3,3,3-trifluoropropyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESCc1nc2c(OCc3c(F)ccc(F)c3F)cccn2c1-c1nc2c(c(C(=O)NCCC(F)(F)F)n1)C(C)(C)C(=O)N2
InChIInChI=1S/C27H22F6N6O3/c1-12-20(39-10-4-5-16(23(39)35-12)42-11-13-14(28)6-7-15(29)18(13)30)22-36-19(24(40)34-9-8-27(31,32)33)17-21(37-22)38-25(41)26(17,2)3/h4-7,10H,8-9,11H2,1-3H3,(H,34,40)(H,36,37,38,41)
InChIKeyMIDSRYYSMJJFQA-UHFFFAOYSA-N
MW592.50 g/mol
LogP5.01
Rot. Bonds7

About 5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-N-(3,3,3-trifluoropropyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-N-(3,3,3-trifluoropropyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (PubChem CID 118336634) has the molecular formula C27H22F6N6O3 and a molecular weight of 592.50 g/mol. Its IUPAC name is 5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-N-(3,3,3-trifluoropropyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-N-(3,3,3-trifluoropropyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
PubChem CID118336634
Molecular FormulaC27H22F6N6O3
Molecular Weight592.50 g/mol
Exact Mass592.17
IUPAC Name5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-N-(3,3,3-trifluoropropyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESCc1nc2c(OCc3c(F)ccc(F)c3F)cccn2c1-c1nc2c(c(C(=O)NCCC(F)(F)F)n1)C(C)(C)C(=O)N2
InChIInChI=1S/C27H22F6N6O3/c1-12-20(39-10-4-5-16(23(39)35-12)42-11-13-14(28)6-7-15(29)18(13)30)22-36-19(24(40)34-9-8-27(31,32)33)17-21(37-22)38-25(41)26(17,2)3/h4-7,10H,8-9,11H2,1-3H3,(H,34,40)(H,36,37,38,41)
InChIKeyMIDSRYYSMJJFQA-UHFFFAOYSA-N
XLogP5.01
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.50
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-N-(3,3,3-trifluoropropyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-N-(3,3,3-trifluoropropyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The IUPAC name of 5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-N-(3,3,3-trifluoropropyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (CID 118336634) is 5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-N-(3,3,3-trifluoropropyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-N-(3,3,3-trifluoropropyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The canonical SMILES for 5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-N-(3,3,3-trifluoropropyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is Cc1nc2c(OCc3c(F)ccc(F)c3F)cccn2c1-c1nc2c(c(C(=O)NCCC(F)(F)F)n1)C(C)(C)C(=O)N2.
What is the InChIKey of 5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-N-(3,3,3-trifluoropropyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The InChIKey is MIDSRYYSMJJFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N6O3/c1-12-20(39-10-4-5-16(23(39)35-12)42-11-13-14(28)6-7-15(29)18(13)30)22-36-19(24(40)34-9-8-27(31,32)33)17-21(37-22)38-25(41)26(17,2)3/h4-7,10H,8-9,11H2,1-3H3,(H,34,40)(H,36,37,38,41).
What are the key properties of 5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-N-(3,3,3-trifluoropropyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-N-(3,3,3-trifluoropropyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide has a molecular weight of 592.50 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-6-oxo-N-(3,3,3-trifluoropropyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 118336634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).