2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide

C63H57F6N7O8 — CID 158092127

IUPAC2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCC(F)(F)C4)c(F)c3)ccc21.COc1ccc(CNC(=O)NC(=O)C(C)(C)[C@H]2c3ccccc3Oc3nc(-c4ccc(C(=O)N5CCC(F)(F)C5)c(F)c4)ccc32)cc1
InChIInChI=1S/C36H33F3N4O5.C27H24F3N3O3/c1-35(2,33(45)42-34(46)40-19-21-8-11-23(47-3)12-9-21)30-25-6-4-5-7-29(25)48-31-26(30)14-15-28(41-31)22-10-13-24(27(37)18-22)32(44)43-17-16-36(38,39)20-43;1-26(2,25(31)35)22-17-5-3-4-6-21(17)36-23-18(22)9-10-20(32-23)15-7-8-16(19(28)13-15)24(34)33-12-11-27(29,30)14-33/h4-15,18,30H,16-17,19-20H2,1-3H3,(H2,40,42,45,46);3-10,13,22H,11-12,14H2,1-2H3,(H2,31,35)/t30-;22-/m00/s1
InChIKeyFOFRIHPEMILTNE-WCYXGEGDSA-N
MW1154.18 g/mol
LogP11.79
Rot. Bonds11

About 2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide

2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide (PubChem CID 158092127) has the molecular formula C63H57F6N7O8 and a molecular weight of 1154.18 g/mol. Its IUPAC name is 2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide
PubChem CID158092127
Molecular FormulaC63H57F6N7O8
Molecular Weight1154.18 g/mol
Exact Mass1153.42
IUPAC Name2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCC(F)(F)C4)c(F)c3)ccc21.COc1ccc(CNC(=O)NC(=O)C(C)(C)[C@H]2c3ccccc3Oc3nc(-c4ccc(C(=O)N5CCC(F)(F)C5)c(F)c4)ccc32)cc1
InChIInChI=1S/C36H33F3N4O5.C27H24F3N3O3/c1-35(2,33(45)42-34(46)40-19-21-8-11-23(47-3)12-9-21)30-25-6-4-5-7-29(25)48-31-26(30)14-15-28(41-31)22-10-13-24(27(37)18-22)32(44)43-17-16-36(38,39)20-43;1-26(2,25(31)35)22-17-5-3-4-6-21(17)36-23-18(22)9-10-20(32-23)15-7-8-16(19(28)13-15)24(34)33-12-11-27(29,30)14-33/h4-15,18,30H,16-17,19-20H2,1-3H3,(H2,40,42,45,46);3-10,13,22H,11-12,14H2,1-2H3,(H2,31,35)/t30-;22-/m00/s1
InChIKeyFOFRIHPEMILTNE-WCYXGEGDSA-N
XLogP11.79
TPSA195.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001154.18
LogP ≤ 511.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide?
The IUPAC name of 2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide (CID 158092127) is 2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide?
The canonical SMILES for 2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide is CC(C)(C(N)=O)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCC(F)(F)C4)c(F)c3)ccc21.COc1ccc(CNC(=O)NC(=O)C(C)(C)[C@H]2c3ccccc3Oc3nc(-c4ccc(C(=O)N5CCC(F)(F)C5)c(F)c4)ccc32)cc1.
What is the InChIKey of 2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide?
The InChIKey is FOFRIHPEMILTNE-WCYXGEGDSA-N. The full InChI is InChI=1S/C36H33F3N4O5.C27H24F3N3O3/c1-35(2,33(45)42-34(46)40-19-21-8-11-23(47-3)12-9-21)30-25-6-4-5-7-29(25)48-31-26(30)14-15-28(41-31)22-10-13-24(27(37)18-22)32(44)43-17-16-36(38,39)20-43;1-26(2,25(31)35)22-17-5-3-4-6-21(17)36-23-18(22)9-10-20(32-23)15-7-8-16(19(28)13-15)24(34)33-12-11-27(29,30)14-33/h4-15,18,30H,16-17,19-20H2,1-3H3,(H2,40,42,45,46);3-10,13,22H,11-12,14H2,1-2H3,(H2,31,35)/t30-;22-/m00/s1.
What are the key properties of 2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide?
2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide has a molecular weight of 1154.18 g/mol, XLogP of 11.79, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide is sourced from PubChem (CID 158092127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).