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

C38H42FN5O5 — CID 72950163

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(-c4cnn(C5CCOCC5)c4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H42FN5O5/c1-21-26-8-7-13-48-34(26)29(39)17-27(21)33-28-18-31(43(6)36(28)42-22(2)32(33)35(37(45)46)49-38(3,4)5)23-9-12-40-30(16-23)24-19-41-44(20-24)25-10-14-47-15-11-25/h9,12,16-20,25,35H,7-8,10-11,13-15H2,1-6H3,(H,45,46)/t35-/m0/s1
InChIKeyIWPZIMJSRNFZNV-DHUJRADRSA-N
MW667.78 g/mol
LogP7.54
Rot. Bonds7

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[1-(oxan-4-yl)pyrazol-4-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-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 72950163) has the molecular formula C38H42FN5O5 and a molecular weight of 667.78 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-(oxan-4-yl)pyrazol-4-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-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID72950163
Molecular FormulaC38H42FN5O5
Molecular Weight667.78 g/mol
Exact Mass667.32
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(-c4cnn(C5CCOCC5)c4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H42FN5O5/c1-21-26-8-7-13-48-34(26)29(39)17-27(21)33-28-18-31(43(6)36(28)42-22(2)32(33)35(37(45)46)49-38(3,4)5)23-9-12-40-30(16-23)24-19-41-44(20-24)25-10-14-47-15-11-25/h9,12,16-20,25,35H,7-8,10-11,13-15H2,1-6H3,(H,45,46)/t35-/m0/s1
InChIKeyIWPZIMJSRNFZNV-DHUJRADRSA-N
XLogP7.54
TPSA113.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.78
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]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-[2-[1-(oxan-4-yl)pyrazol-4-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-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 72950163) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[1-(oxan-4-yl)pyrazol-4-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-(oxan-4-yl)pyrazol-4-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-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3ccnc(-c4cnn(C5CCOCC5)c4)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-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is IWPZIMJSRNFZNV-DHUJRADRSA-N. The full InChI is InChI=1S/C38H42FN5O5/c1-21-26-8-7-13-48-34(26)29(39)17-27(21)33-28-18-31(43(6)36(28)42-22(2)32(33)35(37(45)46)49-38(3,4)5)23-9-12-40-30(16-23)24-19-41-44(20-24)25-10-14-47-15-11-25/h9,12,16-20,25,35H,7-8,10-11,13-15H2,1-6H3,(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-(oxan-4-yl)pyrazol-4-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-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 667.78 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 72950163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).