(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-7-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C38H35F4N5O4 — CID 86576693

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-7-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(-c4ccn5cc(C(F)(F)F)nc5c4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H35F4N5O4/c1-19-23-8-7-13-50-33(23)26(39)16-24(19)32-25-17-28(46(6)35(25)44-20(2)31(32)34(36(48)49)51-37(3,4)5)22-9-11-43-27(14-22)21-10-12-47-18-29(38(40,41)42)45-30(47)15-21/h9-12,14-18,34H,7-8,13H2,1-6H3,(H,48,49)/t34-/m0/s1
InChIKeyFOPNTAIDSSGCQP-UMSFTDKQSA-N
MW701.72 g/mol
LogP8.66
Rot. Bonds6

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-7-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-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-7-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86576693) has the molecular formula C38H35F4N5O4 and a molecular weight of 701.72 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-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-7-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-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-7-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86576693
Molecular FormulaC38H35F4N5O4
Molecular Weight701.72 g/mol
Exact Mass701.26
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-7-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(-c4ccn5cc(C(F)(F)F)nc5c4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H35F4N5O4/c1-19-23-8-7-13-50-33(23)26(39)16-24(19)32-25-17-28(46(6)35(25)44-20(2)31(32)34(36(48)49)51-37(3,4)5)22-9-11-43-27(14-22)21-10-12-47-18-29(38(40,41)42)45-30(47)15-21/h9-12,14-18,34H,7-8,13H2,1-6H3,(H,48,49)/t34-/m0/s1
InChIKeyFOPNTAIDSSGCQP-UMSFTDKQSA-N
XLogP8.66
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.72
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-7-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-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-7-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-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-7-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86576693) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-7-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-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-7-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-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-7-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3ccnc(-c4ccn5cc(C(F)(F)F)nc5c4)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-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-7-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is FOPNTAIDSSGCQP-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H35F4N5O4/c1-19-23-8-7-13-50-33(23)26(39)16-24(19)32-25-17-28(46(6)35(25)44-20(2)31(32)34(36(48)49)51-37(3,4)5)22-9-11-43-27(14-22)21-10-12-47-18-29(38(40,41)42)45-30(47)15-21/h9-12,14-18,34H,7-8,13H2,1-6H3,(H,48,49)/t34-/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-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-7-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-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-7-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 701.72 g/mol, XLogP of 8.66, 6 rotatable bonds, 1 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-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-7-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86576693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).