(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3R,4R)-4-fluoro-3-methylthian-4-yl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid

C31H29F3N6O4S — CID 175628711

IUPAC(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3R,4R)-4-fluoro-3-methylthian-4-yl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
SMILESC[C@H]1CSCC[C@]1(F)c1cc(-c2cnn(C)c2)cnc1O[C@H]1C[C@@H](C(=O)O)N(c2nc(C(F)F)nc3c2oc2ccccc23)C1
InChIInChI=1S/C31H29F3N6O4S/c1-16-15-45-8-7-31(16,34)21-9-17(18-12-36-39(2)13-18)11-35-29(21)43-19-10-22(30(41)42)40(14-19)28-25-24(37-27(38-28)26(32)33)20-5-3-4-6-23(20)44-25/h3-6,9,11-13,16,19,22,26H,7-8,10,14-15H2,1-2H3,(H,41,42)/t16-,19-,22-,31+/m0/s1
InChIKeyNHYYLTROUGXTCS-SVKYFCJLSA-N
MW638.67 g/mol
LogP6.16
Rot. Bonds7

About (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3R,4R)-4-fluoro-3-methylthian-4-yl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid

(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3R,4R)-4-fluoro-3-methylthian-4-yl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (PubChem CID 175628711) has the molecular formula C31H29F3N6O4S and a molecular weight of 638.67 g/mol. Its IUPAC name is (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3R,4R)-4-fluoro-3-methylthian-4-yl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3R,4R)-4-fluoro-3-methylthian-4-yl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
PubChem CID175628711
Molecular FormulaC31H29F3N6O4S
Molecular Weight638.67 g/mol
Exact Mass638.19
IUPAC Name(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3R,4R)-4-fluoro-3-methylthian-4-yl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
SMILESC[C@H]1CSCC[C@]1(F)c1cc(-c2cnn(C)c2)cnc1O[C@H]1C[C@@H](C(=O)O)N(c2nc(C(F)F)nc3c2oc2ccccc23)C1
InChIInChI=1S/C31H29F3N6O4S/c1-16-15-45-8-7-31(16,34)21-9-17(18-12-36-39(2)13-18)11-35-29(21)43-19-10-22(30(41)42)40(14-19)28-25-24(37-27(38-28)26(32)33)20-5-3-4-6-23(20)44-25/h3-6,9,11-13,16,19,22,26H,7-8,10,14-15H2,1-2H3,(H,41,42)/t16-,19-,22-,31+/m0/s1
InChIKeyNHYYLTROUGXTCS-SVKYFCJLSA-N
XLogP6.16
TPSA119.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.67
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3R,4R)-4-fluoro-3-methylthian-4-yl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3R,4R)-4-fluoro-3-methylthian-4-yl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3R,4R)-4-fluoro-3-methylthian-4-yl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (CID 175628711) is (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3R,4R)-4-fluoro-3-methylthian-4-yl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3R,4R)-4-fluoro-3-methylthian-4-yl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3R,4R)-4-fluoro-3-methylthian-4-yl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is C[C@H]1CSCC[C@]1(F)c1cc(-c2cnn(C)c2)cnc1O[C@H]1C[C@@H](C(=O)O)N(c2nc(C(F)F)nc3c2oc2ccccc23)C1.
What is the InChIKey of (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3R,4R)-4-fluoro-3-methylthian-4-yl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The InChIKey is NHYYLTROUGXTCS-SVKYFCJLSA-N. The full InChI is InChI=1S/C31H29F3N6O4S/c1-16-15-45-8-7-31(16,34)21-9-17(18-12-36-39(2)13-18)11-35-29(21)43-19-10-22(30(41)42)40(14-19)28-25-24(37-27(38-28)26(32)33)20-5-3-4-6-23(20)44-25/h3-6,9,11-13,16,19,22,26H,7-8,10,14-15H2,1-2H3,(H,41,42)/t16-,19-,22-,31+/m0/s1.
What are the key properties of (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3R,4R)-4-fluoro-3-methylthian-4-yl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3R,4R)-4-fluoro-3-methylthian-4-yl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 638.67 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3R,4R)-4-fluoro-3-methylthian-4-yl]-5-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175628711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).