5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide

C38H40F4N6O2 — CID 139375280

IUPAC5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN5CCC(F)(F)C5)cn4)c3C)c2C)ncc1CN1CCC(F)(F)C1
InChIInChI=1S/C38H40F4N6O2/c1-23-15-33(43-17-27(23)19-47-13-11-37(39,40)21-47)35(49)45-31-9-5-7-29(25(31)3)30-8-6-10-32(26(30)4)46-36(50)34-16-24(2)28(18-44-34)20-48-14-12-38(41,42)22-48/h5-10,15-18H,11-14,19-22H2,1-4H3,(H,45,49)(H,46,50)
InChIKeyBULGLTYZFQFDFG-UHFFFAOYSA-N
MW688.77 g/mol
LogP7.56
Rot. Bonds9

About 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide

5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide (PubChem CID 139375280) has the molecular formula C38H40F4N6O2 and a molecular weight of 688.77 g/mol. Its IUPAC name is 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide
PubChem CID139375280
Molecular FormulaC38H40F4N6O2
Molecular Weight688.77 g/mol
Exact Mass688.31
IUPAC Name5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN5CCC(F)(F)C5)cn4)c3C)c2C)ncc1CN1CCC(F)(F)C1
InChIInChI=1S/C38H40F4N6O2/c1-23-15-33(43-17-27(23)19-47-13-11-37(39,40)21-47)35(49)45-31-9-5-7-29(25(31)3)30-8-6-10-32(26(30)4)46-36(50)34-16-24(2)28(18-44-34)20-48-14-12-38(41,42)22-48/h5-10,15-18H,11-14,19-22H2,1-4H3,(H,45,49)(H,46,50)
InChIKeyBULGLTYZFQFDFG-UHFFFAOYSA-N
XLogP7.56
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.77
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
The IUPAC name of 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide (CID 139375280) is 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide is Cc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN5CCC(F)(F)C5)cn4)c3C)c2C)ncc1CN1CCC(F)(F)C1.
What is the InChIKey of 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
The InChIKey is BULGLTYZFQFDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F4N6O2/c1-23-15-33(43-17-27(23)19-47-13-11-37(39,40)21-47)35(49)45-31-9-5-7-29(25(31)3)30-8-6-10-32(26(30)4)46-36(50)34-16-24(2)28(18-44-34)20-48-14-12-38(41,42)22-48/h5-10,15-18H,11-14,19-22H2,1-4H3,(H,45,49)(H,46,50).
What are the key properties of 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide has a molecular weight of 688.77 g/mol, XLogP of 7.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-[3-[3-[[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide is sourced from PubChem (CID 139375280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).