(2S)-2-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrazolo[3,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H31F2N3O5 — CID 58268370

IUPAC(2S)-2-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrazolo[3,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cnn2Cc2ccc(OC(F)F)cc2)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C30H31F2N3O5/c1-17-24(26(28(36)37)40-30(2,3)4)25(20-9-12-23-19(14-20)6-5-13-38-23)22-15-33-35(27(22)34-17)16-18-7-10-21(11-8-18)39-29(31)32/h7-12,14-15,26,29H,5-6,13,16H2,1-4H3,(H,36,37)/t26-/m0/s1
InChIKeyROKRQQUGUYEBEZ-SANMLTNESA-N
MW551.59 g/mol
LogP6.32
Rot. Bonds8

About (2S)-2-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrazolo[3,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrazolo[3,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 58268370) has the molecular formula C30H31F2N3O5 and a molecular weight of 551.59 g/mol. Its IUPAC name is (2S)-2-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrazolo[3,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrazolo[3,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID58268370
Molecular FormulaC30H31F2N3O5
Molecular Weight551.59 g/mol
Exact Mass551.22
IUPAC Name(2S)-2-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrazolo[3,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cnn2Cc2ccc(OC(F)F)cc2)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C30H31F2N3O5/c1-17-24(26(28(36)37)40-30(2,3)4)25(20-9-12-23-19(14-20)6-5-13-38-23)22-15-33-35(27(22)34-17)16-18-7-10-21(11-8-18)39-29(31)32/h7-12,14-15,26,29H,5-6,13,16H2,1-4H3,(H,36,37)/t26-/m0/s1
InChIKeyROKRQQUGUYEBEZ-SANMLTNESA-N
XLogP6.32
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.59
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrazolo[3,4-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-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrazolo[3,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrazolo[3,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 58268370) is (2S)-2-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrazolo[3,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrazolo[3,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrazolo[3,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cnn2Cc2ccc(OC(F)F)cc2)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrazolo[3,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ROKRQQUGUYEBEZ-SANMLTNESA-N. The full InChI is InChI=1S/C30H31F2N3O5/c1-17-24(26(28(36)37)40-30(2,3)4)25(20-9-12-23-19(14-20)6-5-13-38-23)22-15-33-35(27(22)34-17)16-18-7-10-21(11-8-18)39-29(31)32/h7-12,14-15,26,29H,5-6,13,16H2,1-4H3,(H,36,37)/t26-/m0/s1.
What are the key properties of (2S)-2-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrazolo[3,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrazolo[3,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 551.59 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrazolo[3,4-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 58268370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).