2-[4-(8-fluoro-5,5-dimethyl-2,3,4,4a-tetrahydrochromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid

C35H34FN5O3 — CID 123673636

IUPAC2-[4-(8-fluoro-5,5-dimethyl-2,3,4,4a-tetrahydrochromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid
SMILESCc1nc2c(cc(-c3ccc(-c4ccc5c(cnn5C)c4)nc3)n2C)c(C2=CC(F)=C3OCCCC3C2(C)C)c1CC(=O)O
InChIInChI=1S/C35H34FN5O3/c1-19-23(15-31(42)43)32(26-16-27(36)33-25(35(26,2)3)7-6-12-44-33)24-14-30(40(4)34(24)39-19)21-8-10-28(37-17-21)20-9-11-29-22(13-20)18-38-41(29)5/h8-11,13-14,16-18,25H,6-7,12,15H2,1-5H3,(H,42,43)
InChIKeyMGFBRYUAIXNDBO-UHFFFAOYSA-N
MW591.69 g/mol
LogP7.16
Rot. Bonds5

About 2-[4-(8-fluoro-5,5-dimethyl-2,3,4,4a-tetrahydrochromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid

2-[4-(8-fluoro-5,5-dimethyl-2,3,4,4a-tetrahydrochromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid (PubChem CID 123673636) has the molecular formula C35H34FN5O3 and a molecular weight of 591.69 g/mol. Its IUPAC name is 2-[4-(8-fluoro-5,5-dimethyl-2,3,4,4a-tetrahydrochromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(8-fluoro-5,5-dimethyl-2,3,4,4a-tetrahydrochromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid
PubChem CID123673636
Molecular FormulaC35H34FN5O3
Molecular Weight591.69 g/mol
Exact Mass591.26
IUPAC Name2-[4-(8-fluoro-5,5-dimethyl-2,3,4,4a-tetrahydrochromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid
SMILESCc1nc2c(cc(-c3ccc(-c4ccc5c(cnn5C)c4)nc3)n2C)c(C2=CC(F)=C3OCCCC3C2(C)C)c1CC(=O)O
InChIInChI=1S/C35H34FN5O3/c1-19-23(15-31(42)43)32(26-16-27(36)33-25(35(26,2)3)7-6-12-44-33)24-14-30(40(4)34(24)39-19)21-8-10-28(37-17-21)20-9-11-29-22(13-20)18-38-41(29)5/h8-11,13-14,16-18,25H,6-7,12,15H2,1-5H3,(H,42,43)
InChIKeyMGFBRYUAIXNDBO-UHFFFAOYSA-N
XLogP7.16
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(8-fluoro-5,5-dimethyl-2,3,4,4a-tetrahydrochromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[2-[(3,5-Dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225655
2-[1-[2-[[1-(Cyclopropylmethyl)-4-methylpyrazol-5-yl]methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225636
2-[1-[2-[(1,4-Dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225800
2-[1-[2-[(2-Benzylpyrazol-3-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71226159
2-[6-Benzyl-1-[2-[(3,5-dimethyl-1,2,4-triazol-4-yl)methyl]-4-methylphenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 118715186
1-[5-(4-Amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-[6-(trifluoromethyl)-2-pyridinyl]ethanone;3,3-dimethyl-2-[6-(trifluoromethyl)-2-pyridinyl]butanoic acid
CID 87169381
Tert-butyl 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetate
CID 123463007
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 130348534
tert-butyl 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 134279821
Tert-butyl 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 134279822
tert-butyl 3-[4-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 140925889
Methyl 2-[7-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]acetate
CID 141521395

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-fluoro-5,5-dimethyl-2,3,4,4a-tetrahydrochromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The IUPAC name of 2-[4-(8-fluoro-5,5-dimethyl-2,3,4,4a-tetrahydrochromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid (CID 123673636) is 2-[4-(8-fluoro-5,5-dimethyl-2,3,4,4a-tetrahydrochromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(8-fluoro-5,5-dimethyl-2,3,4,4a-tetrahydrochromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The canonical SMILES for 2-[4-(8-fluoro-5,5-dimethyl-2,3,4,4a-tetrahydrochromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid is Cc1nc2c(cc(-c3ccc(-c4ccc5c(cnn5C)c4)nc3)n2C)c(C2=CC(F)=C3OCCCC3C2(C)C)c1CC(=O)O.
What is the InChIKey of 2-[4-(8-fluoro-5,5-dimethyl-2,3,4,4a-tetrahydrochromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The InChIKey is MGFBRYUAIXNDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O3/c1-19-23(15-31(42)43)32(26-16-27(36)33-25(35(26,2)3)7-6-12-44-33)24-14-30(40(4)34(24)39-19)21-8-10-28(37-17-21)20-9-11-29-22(13-20)18-38-41(29)5/h8-11,13-14,16-18,25H,6-7,12,15H2,1-5H3,(H,42,43).
What are the key properties of 2-[4-(8-fluoro-5,5-dimethyl-2,3,4,4a-tetrahydrochromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid?
2-[4-(8-fluoro-5,5-dimethyl-2,3,4,4a-tetrahydrochromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid has a molecular weight of 591.69 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-fluoro-5,5-dimethyl-2,3,4,4a-tetrahydrochromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetic acid is sourced from PubChem (CID 123673636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).