(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C38H46FN5O4 — CID 86577171

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(NC4C[C@H]5CC[C@@H](C4)N5C)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H46FN5O4/c1-20-26-9-8-14-47-34(26)29(39)18-27(20)33-28-19-30(44(7)36(28)41-21(2)32(33)35(37(45)46)48-38(3,4)5)22-12-13-40-31(15-22)42-23-16-24-10-11-25(17-23)43(24)6/h12-13,15,18-19,23-25,35H,8-11,14,16-17H2,1-7H3,(H,40,42)(H,45,46)/t23?,24-,25+,35-/m0/s1
InChIKeyJRYGJLIXMZWEIV-MRNRBITCSA-N
MW655.81 g/mol
LogP7.36
Rot. Bonds7

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-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-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86577171) has the molecular formula C38H46FN5O4 and a molecular weight of 655.81 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-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-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-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86577171
Molecular FormulaC38H46FN5O4
Molecular Weight655.81 g/mol
Exact Mass655.35
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(NC4C[C@H]5CC[C@@H](C4)N5C)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H46FN5O4/c1-20-26-9-8-14-47-34(26)29(39)18-27(20)33-28-19-30(44(7)36(28)41-21(2)32(33)35(37(45)46)48-38(3,4)5)22-12-13-40-31(15-22)42-23-16-24-10-11-25(17-23)43(24)6/h12-13,15,18-19,23-25,35H,8-11,14,16-17H2,1-7H3,(H,40,42)(H,45,46)/t23?,24-,25+,35-/m0/s1
InChIKeyJRYGJLIXMZWEIV-MRNRBITCSA-N
XLogP7.36
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.81
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-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-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86577171) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-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-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-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-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3ccnc(NC4C[C@H]5CC[C@@H](C4)N5C)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-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is JRYGJLIXMZWEIV-MRNRBITCSA-N. The full InChI is InChI=1S/C38H46FN5O4/c1-20-26-9-8-14-47-34(26)29(39)18-27(20)33-28-19-30(44(7)36(28)41-21(2)32(33)35(37(45)46)48-38(3,4)5)22-12-13-40-31(15-22)42-23-16-24-10-11-25(17-23)43(24)6/h12-13,15,18-19,23-25,35H,8-11,14,16-17H2,1-7H3,(H,40,42)(H,45,46)/t23?,24-,25+,35-/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-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-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-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 655.81 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 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-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86577171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).