(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C38H38FN5O4 — CID 86577046

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(-c4ccc5c(c4)ncn5C)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H38FN5O4/c1-20-24-9-8-14-47-34(24)27(39)17-25(20)33-26-18-31(44(7)36(26)42-21(2)32(33)35(37(45)46)48-38(3,4)5)23-12-13-40-28(16-23)22-10-11-30-29(15-22)41-19-43(30)6/h10-13,15-19,35H,8-9,14H2,1-7H3,(H,45,46)/t35-/m0/s1
InChIKeyCLLSAAQTWKNUNB-DHUJRADRSA-N
MW647.75 g/mol
LogP7.88
Rot. Bonds6

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86577046) has the molecular formula C38H38FN5O4 and a molecular weight of 647.75 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86577046
Molecular FormulaC38H38FN5O4
Molecular Weight647.75 g/mol
Exact Mass647.29
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(-c4ccc5c(c4)ncn5C)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H38FN5O4/c1-20-24-9-8-14-47-34(24)27(39)17-25(20)33-26-18-31(44(7)36(26)42-21(2)32(33)35(37(45)46)48-38(3,4)5)23-12-13-40-28(16-23)22-10-11-30-29(15-22)41-19-43(30)6/h10-13,15-19,35H,8-9,14H2,1-7H3,(H,45,46)/t35-/m0/s1
InChIKeyCLLSAAQTWKNUNB-DHUJRADRSA-N
XLogP7.88
TPSA104.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.75
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,5-dimethyl-imidazo[1,2-a]pyridin-6-yl]acetic acid
CID 163359806
[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-2,6-dipropyl-phenoxy]-m-tolyl-acetic acid
CID 18950608
(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-2-ethyl-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-5-methyl-imidazo[1,2-a]pyridin-6-yl]acetic acid
CID 168296343
[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-2,6-dipropyl-phenoxy]-o-tolyl-acetic acid
CID 18950598
(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-pyridin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66692354
(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[3-(6-methoxy-3-pyridinyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66695835
(2s)-Tert-Butoxy[1-(3,4-Difluorobenzyl)-6-Methyl-4-(5-Methyl-3,4-Dihydro-2h-Chromen-6-Yl)-1h-Pyrrolo[2,3-B]pyridin-5-Yl]acetic Acid
CID 71209363
Biphenyl-3-yl-[4-(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-2,6-dipropyl-phenoxy]-acetic acid
CID 44348259
(2S)-2-tert-butoxy-2-[6-(1,6-dimethylbenzimidazol-2-yl)-4-[(4S)-4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,5-dimethyl-3-pyridyl]acetic acid
CID 129907704
(2S)-2-tert-butoxy-2-[4-[(4S)-4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(6-fluoro-1-methyl-benzimidazol-2-yl)-2,5-dimethyl-3-pyridyl]acetic acid
CID 129907705
(2S)-2-tert-butoxy-2-[4-[(4S)-4,5-dimethyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,5-dimethyl-6-(1-methylbenzimidazol-2-yl)-3-pyridyl]acetic acid
CID 129907772
(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-5-methyl-imidazo[1,5-a]pyridin-6-yl]acetic acid
CID 168272177

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86577046) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3ccnc(-c4ccc5c(c4)ncn5C)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CLLSAAQTWKNUNB-DHUJRADRSA-N. The full InChI is InChI=1S/C38H38FN5O4/c1-20-24-9-8-14-47-34(24)27(39)17-25(20)33-26-18-31(44(7)36(26)42-21(2)32(33)35(37(45)46)48-38(3,4)5)23-12-13-40-28(16-23)22-10-11-30-29(15-22)41-19-43(30)6/h10-13,15-19,35H,8-9,14H2,1-7H3,(H,45,46)/t35-/m0/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 647.75 g/mol, XLogP of 7.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylbenzimidazol-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86577046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).