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

C33H30F3N5O6 — CID 166125145

IUPAC(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
SMILESCOc1cncc(-c2cnc(O[C@H]3C[C@@H](C(=O)O)N(c4nc(C(F)F)nc5c4oc4ccccc45)C3)c([C@@]3(F)CCOC[C@@H]3C)c2)c1
InChIInChI=1S/C33H30F3N5O6/c1-17-16-45-8-7-33(17,36)23-10-19(18-9-20(44-2)14-37-12-18)13-38-31(23)46-21-11-24(32(42)43)41(15-21)30-27-26(39-29(40-30)28(34)35)22-5-3-4-6-25(22)47-27/h3-6,9-10,12-14,17,21,24,28H,7-8,11,15-16H2,1-2H3,(H,42,43)/t17-,21-,24-,33+/m0/s1
InChIKeyJXSBUVHWOGTUGG-XRHNXTMPSA-N
MW649.63 g/mol
LogP6.11
Rot. Bonds8

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

(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (PubChem CID 166125145) has the molecular formula C33H30F3N5O6 and a molecular weight of 649.63 g/mol. Its IUPAC name is (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-5-(5-methoxy-3-pyridinyl)-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-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
PubChem CID166125145
Molecular FormulaC33H30F3N5O6
Molecular Weight649.63 g/mol
Exact Mass649.21
IUPAC Name(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
SMILESCOc1cncc(-c2cnc(O[C@H]3C[C@@H](C(=O)O)N(c4nc(C(F)F)nc5c4oc4ccccc45)C3)c([C@@]3(F)CCOC[C@@H]3C)c2)c1
InChIInChI=1S/C33H30F3N5O6/c1-17-16-45-8-7-33(17,36)23-10-19(18-9-20(44-2)14-37-12-18)13-38-31(23)46-21-11-24(32(42)43)41(15-21)30-27-26(39-29(40-30)28(34)35)22-5-3-4-6-25(22)47-27/h3-6,9-10,12-14,17,21,24,28H,7-8,11,15-16H2,1-2H3,(H,42,43)/t17-,21-,24-,33+/m0/s1
InChIKeyJXSBUVHWOGTUGG-XRHNXTMPSA-N
XLogP6.11
TPSA132.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.63
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-5-(5-methoxy-3-pyridinyl)-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-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-5-(5-methoxy-3-pyridinyl)-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-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid (CID 166125145) is (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-5-(5-methoxy-3-pyridinyl)-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-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-5-(5-methoxy-3-pyridinyl)-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-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is COc1cncc(-c2cnc(O[C@H]3C[C@@H](C(=O)O)N(c4nc(C(F)F)nc5c4oc4ccccc45)C3)c([C@@]3(F)CCOC[C@@H]3C)c2)c1.
What is the InChIKey of (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
The InChIKey is JXSBUVHWOGTUGG-XRHNXTMPSA-N. The full InChI is InChI=1S/C33H30F3N5O6/c1-17-16-45-8-7-33(17,36)23-10-19(18-9-20(44-2)14-37-12-18)13-38-31(23)46-21-11-24(32(42)43)41(15-21)30-27-26(39-29(40-30)28(34)35)22-5-3-4-6-25(22)47-27/h3-6,9-10,12-14,17,21,24,28H,7-8,11,15-16H2,1-2H3,(H,42,43)/t17-,21-,24-,33+/m0/s1.
What are the key properties of (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid?
(2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 649.63 g/mol, XLogP of 6.11, 8 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-[(3S,4R)-4-fluoro-3-methyloxan-4-yl]-5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166125145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).