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

C35H35FN6O5 — CID 72950494

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3nnc(-c4ccc5c(cnn5C)c4)o3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H35FN6O5/c1-17-21-9-8-12-45-29(21)24(36)14-22(17)28-23-15-26(33-40-39-32(46-33)19-10-11-25-20(13-19)16-37-42(25)7)41(6)31(23)38-18(2)27(28)30(34(43)44)47-35(3,4)5/h10-11,13-16,30H,8-9,12H2,1-7H3,(H,43,44)/t30-/m0/s1
InChIKeyXSDSPWBQDUAOHY-PMERELPUSA-N
MW638.70 g/mol
LogP6.87
Rot. Bonds6

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]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-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 72950494) has the molecular formula C35H35FN6O5 and a molecular weight of 638.70 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]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-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID72950494
Molecular FormulaC35H35FN6O5
Molecular Weight638.70 g/mol
Exact Mass638.27
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3nnc(-c4ccc5c(cnn5C)c4)o3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H35FN6O5/c1-17-21-9-8-12-45-29(21)24(36)14-22(17)28-23-15-26(33-40-39-32(46-33)19-10-11-25-20(13-19)16-37-42(25)7)41(6)31(23)38-18(2)27(28)30(34(43)44)47-35(3,4)5/h10-11,13-16,30H,8-9,12H2,1-7H3,(H,43,44)/t30-/m0/s1
InChIKeyXSDSPWBQDUAOHY-PMERELPUSA-N
XLogP6.87
TPSA130.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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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-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]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-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 72950494) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]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-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]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-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3nnc(-c4ccc5c(cnn5C)c4)o3)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-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is XSDSPWBQDUAOHY-PMERELPUSA-N. The full InChI is InChI=1S/C35H35FN6O5/c1-17-21-9-8-12-45-29(21)24(36)14-22(17)28-23-15-26(33-40-39-32(46-33)19-10-11-25-20(13-19)16-37-42(25)7)41(6)31(23)38-18(2)27(28)30(34(43)44)47-35(3,4)5/h10-11,13-16,30H,8-9,12H2,1-7H3,(H,43,44)/t30-/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-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]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-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 638.70 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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-[5-(1-methylindazol-5-yl)-1,3,4-oxadiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 72950494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).