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

C37H37FN6O4 — CID 72949992

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(-c4cnc5c(cnn5C)c4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H37FN6O4/c1-19-24-9-8-12-47-32(24)27(38)15-25(19)31-26-16-29(43(6)35(26)42-20(2)30(31)33(36(45)46)48-37(3,4)5)21-10-11-39-28(14-21)22-13-23-18-41-44(7)34(23)40-17-22/h10-11,13-18,33H,8-9,12H2,1-7H3,(H,45,46)/t33-/m0/s1
InChIKeyXQOAXYPDNLQJOM-XIFFEERXSA-N
MW648.74 g/mol
LogP7.27
Rot. Bonds6

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylpyrazolo[3,4-b]pyridin-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-methylpyrazolo[3,4-b]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 72949992) has the molecular formula C37H37FN6O4 and a molecular weight of 648.74 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-methylpyrazolo[3,4-b]pyridin-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-methylpyrazolo[3,4-b]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID72949992
Molecular FormulaC37H37FN6O4
Molecular Weight648.74 g/mol
Exact Mass648.29
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(-c4cnc5c(cnn5C)c4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H37FN6O4/c1-19-24-9-8-12-47-32(24)27(38)15-25(19)31-26-16-29(43(6)35(26)42-20(2)30(31)33(36(45)46)48-37(3,4)5)21-10-11-39-28(14-21)22-13-23-18-41-44(7)34(23)40-17-22/h10-11,13-18,33H,8-9,12H2,1-7H3,(H,45,46)/t33-/m0/s1
InChIKeyXQOAXYPDNLQJOM-XIFFEERXSA-N
XLogP7.27
TPSA117.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.74
LogP ≤ 57.27
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-methylpyrazolo[3,4-b]pyridin-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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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-methylpyrazolo[3,4-b]pyridin-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-methylpyrazolo[3,4-b]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 72949992) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylpyrazolo[3,4-b]pyridin-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-methylpyrazolo[3,4-b]pyridin-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-methylpyrazolo[3,4-b]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3ccnc(-c4cnc5c(cnn5C)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-methylpyrazolo[3,4-b]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is XQOAXYPDNLQJOM-XIFFEERXSA-N. The full InChI is InChI=1S/C37H37FN6O4/c1-19-24-9-8-12-47-32(24)27(38)15-25(19)31-26-16-29(43(6)35(26)42-20(2)30(31)33(36(45)46)48-37(3,4)5)21-10-11-39-28(14-21)22-13-23-18-41-44(7)34(23)40-17-22/h10-11,13-18,33H,8-9,12H2,1-7H3,(H,45,46)/t33-/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-methylpyrazolo[3,4-b]pyridin-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-methylpyrazolo[3,4-b]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 648.74 g/mol, XLogP of 7.27, 6 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-methylpyrazolo[3,4-b]pyridin-5-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 72949992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).