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

C40H38FN3O4 — CID 72950496

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-naphthalen-2-yl-4-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(-c4ccc5ccccc5c4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C40H38FN3O4/c1-22-28-12-9-17-47-36(28)31(41)20-29(22)35-30-21-33(44(6)38(30)43-23(2)34(35)37(39(45)46)48-40(3,4)5)27-15-16-42-32(19-27)26-14-13-24-10-7-8-11-25(24)18-26/h7-8,10-11,13-16,18-21,37H,9,12,17H2,1-6H3,(H,45,46)/t37-/m0/s1
InChIKeyVMDKQUBDHZZWOT-QNGWXLTQSA-N
MW643.76 g/mol
LogP9.14
Rot. Bonds6

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-naphthalen-2-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-naphthalen-2-yl-4-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 72950496) has the molecular formula C40H38FN3O4 and a molecular weight of 643.76 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-naphthalen-2-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-naphthalen-2-yl-4-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID72950496
Molecular FormulaC40H38FN3O4
Molecular Weight643.76 g/mol
Exact Mass643.28
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-naphthalen-2-yl-4-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(-c4ccc5ccccc5c4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C40H38FN3O4/c1-22-28-12-9-17-47-36(28)31(41)20-29(22)35-30-21-33(44(6)38(30)43-23(2)34(35)37(39(45)46)48-40(3,4)5)27-15-16-42-32(19-27)26-14-13-24-10-7-8-11-25(24)18-26/h7-8,10-11,13-16,18-21,37H,9,12,17H2,1-6H3,(H,45,46)/t37-/m0/s1
InChIKeyVMDKQUBDHZZWOT-QNGWXLTQSA-N
XLogP9.14
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.76
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-naphthalen-2-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-naphthalen-2-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-naphthalen-2-yl-4-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 72950496) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-naphthalen-2-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-naphthalen-2-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-naphthalen-2-yl-4-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3ccnc(-c4ccc5ccccc5c4)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-naphthalen-2-yl-4-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is VMDKQUBDHZZWOT-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H38FN3O4/c1-22-28-12-9-17-47-36(28)31(41)20-29(22)35-30-21-33(44(6)38(30)43-23(2)34(35)37(39(45)46)48-40(3,4)5)27-15-16-42-32(19-27)26-14-13-24-10-7-8-11-25(24)18-26/h7-8,10-11,13-16,18-21,37H,9,12,17H2,1-6H3,(H,45,46)/t37-/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-naphthalen-2-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-naphthalen-2-yl-4-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 643.76 g/mol, XLogP of 9.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-naphthalen-2-yl-4-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 72950496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).