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

C35H37FN6O5 — CID 86576574

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[(1-methylpyrazol-3-yl)carbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(C(=O)Nc4ccn(C)n4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H37FN6O5/c1-18-21-9-8-14-46-30(21)24(36)16-22(18)29-23-17-26(20-10-12-37-25(15-20)33(43)39-27-11-13-41(6)40-27)42(7)32(23)38-19(2)28(29)31(34(44)45)47-35(3,4)5/h10-13,15-17,31H,8-9,14H2,1-7H3,(H,44,45)(H,39,40,43)/t31-/m0/s1
InChIKeyLWAGLVICYKCHRK-HKBQPEDESA-N
MW640.72 g/mol
LogP6.31
Rot. Bonds7

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[(1-methylpyrazol-3-yl)carbamoyl]-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-methylpyrazol-3-yl)carbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86576574) has the molecular formula C35H37FN6O5 and a molecular weight of 640.72 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-methylpyrazol-3-yl)carbamoyl]-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-methylpyrazol-3-yl)carbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86576574
Molecular FormulaC35H37FN6O5
Molecular Weight640.72 g/mol
Exact Mass640.28
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[(1-methylpyrazol-3-yl)carbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(C(=O)Nc4ccn(C)n4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H37FN6O5/c1-18-21-9-8-14-46-30(21)24(36)16-22(18)29-23-17-26(20-10-12-37-25(15-20)33(43)39-27-11-13-41(6)40-27)42(7)32(23)38-19(2)28(29)31(34(44)45)47-35(3,4)5/h10-13,15-17,31H,8-9,14H2,1-7H3,(H,44,45)(H,39,40,43)/t31-/m0/s1
InChIKeyLWAGLVICYKCHRK-HKBQPEDESA-N
XLogP6.31
TPSA133.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.72
LogP ≤ 56.31
H-Bond Donors ≤ 52
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-methylpyrazol-3-yl)carbamoyl]-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-methylpyrazol-3-yl)carbamoyl]-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-methylpyrazol-3-yl)carbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86576574) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[(1-methylpyrazol-3-yl)carbamoyl]-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-methylpyrazol-3-yl)carbamoyl]-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-methylpyrazol-3-yl)carbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3ccnc(C(=O)Nc4ccn(C)n4)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-methylpyrazol-3-yl)carbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LWAGLVICYKCHRK-HKBQPEDESA-N. The full InChI is InChI=1S/C35H37FN6O5/c1-18-21-9-8-14-46-30(21)24(36)16-22(18)29-23-17-26(20-10-12-37-25(15-20)33(43)39-27-11-13-41(6)40-27)42(7)32(23)38-19(2)28(29)31(34(44)45)47-35(3,4)5/h10-13,15-17,31H,8-9,14H2,1-7H3,(H,44,45)(H,39,40,43)/t31-/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-methylpyrazol-3-yl)carbamoyl]-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-methylpyrazol-3-yl)carbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 640.72 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 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-methylpyrazol-3-yl)carbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86576574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).