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

C38H44N6O4 — CID 139375272

IUPAC5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-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(CN5CC[C@@H](O)C5)cn4)c3C)c2C)ncc1CN1CC[C@@H](O)C1
InChIInChI=1S/C38H44N6O4/c1-23-15-35(39-17-27(23)19-43-13-11-29(45)21-43)37(47)41-33-9-5-7-31(25(33)3)32-8-6-10-34(26(32)4)42-38(48)36-16-24(2)28(18-40-36)20-44-14-12-30(46)22-44/h5-10,15-18,29-30,45-46H,11-14,19-22H2,1-4H3,(H,41,47)(H,42,48)/t29-,30-/m1/s1
InChIKeyDITJPUHUSSWMAM-LOYHVIPDSA-N
MW648.81 g/mol
LogP5.02
Rot. Bonds9

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

5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide (PubChem CID 139375272) has the molecular formula C38H44N6O4 and a molecular weight of 648.81 g/mol. Its IUPAC name is 5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide
PubChem CID139375272
Molecular FormulaC38H44N6O4
Molecular Weight648.81 g/mol
Exact Mass648.34
IUPAC Name5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-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(CN5CC[C@@H](O)C5)cn4)c3C)c2C)ncc1CN1CC[C@@H](O)C1
InChIInChI=1S/C38H44N6O4/c1-23-15-35(39-17-27(23)19-43-13-11-29(45)21-43)37(47)41-33-9-5-7-31(25(33)3)32-8-6-10-34(26(32)4)42-38(48)36-16-24(2)28(18-40-36)20-44-14-12-30(46)22-44/h5-10,15-18,29-30,45-46H,11-14,19-22H2,1-4H3,(H,41,47)(H,42,48)/t29-,30-/m1/s1
InChIKeyDITJPUHUSSWMAM-LOYHVIPDSA-N
XLogP5.02
TPSA130.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
The IUPAC name of 5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide (CID 139375272) is 5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-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(CN5CC[C@@H](O)C5)cn4)c3C)c2C)ncc1CN1CC[C@@H](O)C1.
What is the InChIKey of 5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
The InChIKey is DITJPUHUSSWMAM-LOYHVIPDSA-N. The full InChI is InChI=1S/C38H44N6O4/c1-23-15-35(39-17-27(23)19-43-13-11-29(45)21-43)37(47)41-33-9-5-7-31(25(33)3)32-8-6-10-34(26(32)4)42-38(48)36-16-24(2)28(18-40-36)20-44-14-12-30(46)22-44/h5-10,15-18,29-30,45-46H,11-14,19-22H2,1-4H3,(H,41,47)(H,42,48)/t29-,30-/m1/s1.
What are the key properties of 5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide has a molecular weight of 648.81 g/mol, XLogP of 5.02, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide is sourced from PubChem (CID 139375272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).