6-[3-[2-[2-[[6-[3-(2-tert-butylpyrimidin-4-yl)-N-carbamoyl-2,6-difluoroanilino]-2-pyridin-2-ylpyridine-3-carbonyl]amino]propan-2-yl]pyrimidin-4-yl]-N-carbamoyl-2,6-difluoroanilino]-2-(2,4-difluorophenyl)pyridine-3-carboxamide

C52H41F6N13O4 — CID 88535611

IUPAC6-[3-[2-[2-[[6-[3-(2-tert-butylpyrimidin-4-yl)-N-carbamoyl-2,6-difluoroanilino]-2-pyridin-2-ylpyridine-3-carbonyl]amino]propan-2-yl]pyrimidin-4-yl]-N-carbamoyl-2,6-difluoroanilino]-2-(2,4-difluorophenyl)pyridine-3-carboxamide
SMILESCC(C)(C)c1nccc(-c2ccc(F)c(N(C(N)=O)c3ccc(C(=O)NC(C)(C)c4nccc(-c5ccc(F)c(N(C(N)=O)c6ccc(C(N)=O)c(-c7ccc(F)cc7F)n6)c5F)n4)c(-c4ccccn4)n3)c2F)n1
InChIInChI=1S/C52H41F6N13O4/c1-51(2,3)47-63-22-19-34(65-47)27-11-15-32(55)44(39(27)57)71(50(61)75)38-18-14-30(42(68-38)36-8-6-7-21-62-36)46(73)69-52(4,5)48-64-23-20-35(66-48)28-12-16-31(54)43(40(28)58)70(49(60)74)37-17-13-29(45(59)72)41(67-37)26-10-9-25(53)24-33(26)56/h6-24H,1-5H3,(H2,59,72)(H2,60,74)(H2,61,75)(H,69,73)
InChIKeyUOTIXLRYFGNWGS-UHFFFAOYSA-N
MW1025.97 g/mol
LogP9.45
Rot. Bonds12

About 6-[3-[2-[2-[[6-[3-(2-tert-butylpyrimidin-4-yl)-N-carbamoyl-2,6-difluoroanilino]-2-pyridin-2-ylpyridine-3-carbonyl]amino]propan-2-yl]pyrimidin-4-yl]-N-carbamoyl-2,6-difluoroanilino]-2-(2,4-difluorophenyl)pyridine-3-carboxamide

6-[3-[2-[2-[[6-[3-(2-tert-butylpyrimidin-4-yl)-N-carbamoyl-2,6-difluoroanilino]-2-pyridin-2-ylpyridine-3-carbonyl]amino]propan-2-yl]pyrimidin-4-yl]-N-carbamoyl-2,6-difluoroanilino]-2-(2,4-difluorophenyl)pyridine-3-carboxamide (PubChem CID 88535611) has the molecular formula C52H41F6N13O4 and a molecular weight of 1025.97 g/mol. Its IUPAC name is 6-[3-[2-[2-[[6-[3-(2-tert-butylpyrimidin-4-yl)-N-carbamoyl-2,6-difluoroanilino]-2-pyridin-2-ylpyridine-3-carbonyl]amino]propan-2-yl]pyrimidin-4-yl]-N-carbamoyl-2,6-difluoroanilino]-2-(2,4-difluorophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-[2-[2-[[6-[3-(2-tert-butylpyrimidin-4-yl)-N-carbamoyl-2,6-difluoroanilino]-2-pyridin-2-ylpyridine-3-carbonyl]amino]propan-2-yl]pyrimidin-4-yl]-N-carbamoyl-2,6-difluoroanilino]-2-(2,4-difluorophenyl)pyridine-3-carboxamide
PubChem CID88535611
Molecular FormulaC52H41F6N13O4
Molecular Weight1025.97 g/mol
Exact Mass1025.33
IUPAC Name6-[3-[2-[2-[[6-[3-(2-tert-butylpyrimidin-4-yl)-N-carbamoyl-2,6-difluoroanilino]-2-pyridin-2-ylpyridine-3-carbonyl]amino]propan-2-yl]pyrimidin-4-yl]-N-carbamoyl-2,6-difluoroanilino]-2-(2,4-difluorophenyl)pyridine-3-carboxamide
SMILESCC(C)(C)c1nccc(-c2ccc(F)c(N(C(N)=O)c3ccc(C(=O)NC(C)(C)c4nccc(-c5ccc(F)c(N(C(N)=O)c6ccc(C(N)=O)c(-c7ccc(F)cc7F)n6)c5F)n4)c(-c4ccccn4)n3)c2F)n1
InChIInChI=1S/C52H41F6N13O4/c1-51(2,3)47-63-22-19-34(65-47)27-11-15-32(55)44(39(27)57)71(50(61)75)38-18-14-30(42(68-38)36-8-6-7-21-62-36)46(73)69-52(4,5)48-64-23-20-35(66-48)28-12-16-31(54)43(40(28)58)70(49(60)74)37-17-13-29(45(59)72)41(67-37)26-10-9-25(53)24-33(26)56/h6-24H,1-5H3,(H2,59,72)(H2,60,74)(H2,61,75)(H,69,73)
InChIKeyUOTIXLRYFGNWGS-UHFFFAOYSA-N
XLogP9.45
TPSA255.08 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.97
LogP ≤ 59.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 6-[3-[2-[2-[[6-[3-(2-tert-butylpyrimidin-4-yl)-N-carbamoyl-2,6-difluoroanilino]-2-pyridin-2-ylpyridine-3-carbonyl]amino]propan-2-yl]pyrimidin-4-yl]-N-carbamoyl-2,6-difluoroanilino]-2-(2,4-difluorophenyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[2-[[6-[3-(2-tert-butylpyrimidin-4-yl)-N-carbamoyl-2,6-difluoroanilino]-2-pyridin-2-ylpyridine-3-carbonyl]amino]propan-2-yl]pyrimidin-4-yl]-N-carbamoyl-2,6-difluoroanilino]-2-(2,4-difluorophenyl)pyridine-3-carboxamide?
The IUPAC name of 6-[3-[2-[2-[[6-[3-(2-tert-butylpyrimidin-4-yl)-N-carbamoyl-2,6-difluoroanilino]-2-pyridin-2-ylpyridine-3-carbonyl]amino]propan-2-yl]pyrimidin-4-yl]-N-carbamoyl-2,6-difluoroanilino]-2-(2,4-difluorophenyl)pyridine-3-carboxamide (CID 88535611) is 6-[3-[2-[2-[[6-[3-(2-tert-butylpyrimidin-4-yl)-N-carbamoyl-2,6-difluoroanilino]-2-pyridin-2-ylpyridine-3-carbonyl]amino]propan-2-yl]pyrimidin-4-yl]-N-carbamoyl-2,6-difluoroanilino]-2-(2,4-difluorophenyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-[2-[2-[[6-[3-(2-tert-butylpyrimidin-4-yl)-N-carbamoyl-2,6-difluoroanilino]-2-pyridin-2-ylpyridine-3-carbonyl]amino]propan-2-yl]pyrimidin-4-yl]-N-carbamoyl-2,6-difluoroanilino]-2-(2,4-difluorophenyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[3-[2-[2-[[6-[3-(2-tert-butylpyrimidin-4-yl)-N-carbamoyl-2,6-difluoroanilino]-2-pyridin-2-ylpyridine-3-carbonyl]amino]propan-2-yl]pyrimidin-4-yl]-N-carbamoyl-2,6-difluoroanilino]-2-(2,4-difluorophenyl)pyridine-3-carboxamide is CC(C)(C)c1nccc(-c2ccc(F)c(N(C(N)=O)c3ccc(C(=O)NC(C)(C)c4nccc(-c5ccc(F)c(N(C(N)=O)c6ccc(C(N)=O)c(-c7ccc(F)cc7F)n6)c5F)n4)c(-c4ccccn4)n3)c2F)n1.
What is the InChIKey of 6-[3-[2-[2-[[6-[3-(2-tert-butylpyrimidin-4-yl)-N-carbamoyl-2,6-difluoroanilino]-2-pyridin-2-ylpyridine-3-carbonyl]amino]propan-2-yl]pyrimidin-4-yl]-N-carbamoyl-2,6-difluoroanilino]-2-(2,4-difluorophenyl)pyridine-3-carboxamide?
The InChIKey is UOTIXLRYFGNWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41F6N13O4/c1-51(2,3)47-63-22-19-34(65-47)27-11-15-32(55)44(39(27)57)71(50(61)75)38-18-14-30(42(68-38)36-8-6-7-21-62-36)46(73)69-52(4,5)48-64-23-20-35(66-48)28-12-16-31(54)43(40(28)58)70(49(60)74)37-17-13-29(45(59)72)41(67-37)26-10-9-25(53)24-33(26)56/h6-24H,1-5H3,(H2,59,72)(H2,60,74)(H2,61,75)(H,69,73).
What are the key properties of 6-[3-[2-[2-[[6-[3-(2-tert-butylpyrimidin-4-yl)-N-carbamoyl-2,6-difluoroanilino]-2-pyridin-2-ylpyridine-3-carbonyl]amino]propan-2-yl]pyrimidin-4-yl]-N-carbamoyl-2,6-difluoroanilino]-2-(2,4-difluorophenyl)pyridine-3-carboxamide?
6-[3-[2-[2-[[6-[3-(2-tert-butylpyrimidin-4-yl)-N-carbamoyl-2,6-difluoroanilino]-2-pyridin-2-ylpyridine-3-carbonyl]amino]propan-2-yl]pyrimidin-4-yl]-N-carbamoyl-2,6-difluoroanilino]-2-(2,4-difluorophenyl)pyridine-3-carboxamide has a molecular weight of 1025.97 g/mol, XLogP of 9.45, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-[2-[[6-[3-(2-tert-butylpyrimidin-4-yl)-N-carbamoyl-2,6-difluoroanilino]-2-pyridin-2-ylpyridine-3-carbonyl]amino]propan-2-yl]pyrimidin-4-yl]-N-carbamoyl-2,6-difluoroanilino]-2-(2,4-difluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 88535611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).