(3R)-7-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(2S)-3-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C29H22F7N5O7 — CID 164910664

IUPAC(3R)-7-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(2S)-3-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc5c(c4)OC(F)(F)O5)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)cc2cn(C(F)F)nc12
InChIInChI=1S/C29H22F7N5O7/c1-26(24(37)43)11-46-22-15(26)8-19(39-21(22)12-3-4-16-17(6-12)48-29(35,36)47-16)27(44,28(32,33)34)10-38-23(42)13-5-14-9-41(25(30)31)40-20(14)18(7-13)45-2/h3-9,25,44H,10-11H2,1-2H3,(H2,37,43)(H,38,42)/t26-,27-/m0/s1
InChIKeyQQSFDVVNXDKKEG-SVBPBHIXSA-N
MW685.51 g/mol
LogP4.14
Rot. Bonds8

About (3R)-7-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(2S)-3-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-7-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(2S)-3-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 164910664) has the molecular formula C29H22F7N5O7 and a molecular weight of 685.51 g/mol. Its IUPAC name is (3R)-7-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(2S)-3-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(2S)-3-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
PubChem CID164910664
Molecular FormulaC29H22F7N5O7
Molecular Weight685.51 g/mol
Exact Mass685.14
IUPAC Name(3R)-7-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(2S)-3-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc5c(c4)OC(F)(F)O5)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)cc2cn(C(F)F)nc12
InChIInChI=1S/C29H22F7N5O7/c1-26(24(37)43)11-46-22-15(26)8-19(39-21(22)12-3-4-16-17(6-12)48-29(35,36)47-16)27(44,28(32,33)34)10-38-23(42)13-5-14-9-41(25(30)31)40-20(14)18(7-13)45-2/h3-9,25,44H,10-11H2,1-2H3,(H2,37,43)(H,38,42)/t26-,27-/m0/s1
InChIKeyQQSFDVVNXDKKEG-SVBPBHIXSA-N
XLogP4.14
TPSA160.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.51
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R)-7-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(2S)-3-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(2S)-3-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of (3R)-7-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(2S)-3-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 164910664) is (3R)-7-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(2S)-3-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for (3R)-7-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(2S)-3-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for (3R)-7-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(2S)-3-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc5c(c4)OC(F)(F)O5)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)cc2cn(C(F)F)nc12.
What is the InChIKey of (3R)-7-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(2S)-3-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
The InChIKey is QQSFDVVNXDKKEG-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H22F7N5O7/c1-26(24(37)43)11-46-22-15(26)8-19(39-21(22)12-3-4-16-17(6-12)48-29(35,36)47-16)27(44,28(32,33)34)10-38-23(42)13-5-14-9-41(25(30)31)40-20(14)18(7-13)45-2/h3-9,25,44H,10-11H2,1-2H3,(H2,37,43)(H,38,42)/t26-,27-/m0/s1.
What are the key properties of (3R)-7-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(2S)-3-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?
(3R)-7-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(2S)-3-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 685.51 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[(2S)-3-[[2-(difluoromethyl)-7-methoxyindazole-5-carbonyl]amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 164910664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).