N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]propanamide

C26H29F2N5O3 — CID 67029493

IUPACN-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]propanamide
SMILESCOc1ccc(CN(C)CC(=O)NC(Cc2ccc(F)c(F)c2)C(=O)NCc2ccc(N)nc2)cc1
InChIInChI=1S/C26H29F2N5O3/c1-33(15-17-3-7-20(36-2)8-4-17)16-25(34)32-23(12-18-5-9-21(27)22(28)11-18)26(35)31-14-19-6-10-24(29)30-13-19/h3-11,13,23H,12,14-16H2,1-2H3,(H2,29,30)(H,31,35)(H,32,34)
InChIKeyKSUJMCYFMMGTNQ-UHFFFAOYSA-N
MW497.55 g/mol
LogP2.43
Rot. Bonds11

About N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]propanamide

N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]propanamide (PubChem CID 67029493) has the molecular formula C26H29F2N5O3 and a molecular weight of 497.55 g/mol. Its IUPAC name is N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]propanamide
PubChem CID67029493
Molecular FormulaC26H29F2N5O3
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC NameN-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]propanamide
SMILESCOc1ccc(CN(C)CC(=O)NC(Cc2ccc(F)c(F)c2)C(=O)NCc2ccc(N)nc2)cc1
InChIInChI=1S/C26H29F2N5O3/c1-33(15-17-3-7-20(36-2)8-4-17)16-25(34)32-23(12-18-5-9-21(27)22(28)11-18)26(35)31-14-19-6-10-24(29)30-13-19/h3-11,13,23H,12,14-16H2,1-2H3,(H2,29,30)(H,31,35)(H,32,34)
InChIKeyKSUJMCYFMMGTNQ-UHFFFAOYSA-N
XLogP2.43
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(6-amino-3-pyridinyl)methyl]-2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-3-(3,4-difluorophenyl)propanamide
CID 67029890
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]propanamide
CID 68529385
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[2-(methylamino)propanoylamino]propanamide
CID 68529085
N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-methylbutanamide
CID 67207201
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2S)-2-[ethyl(methyl)amino]-3-hydroxypropanoyl]amino]propanamide
CID 68531591
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[butyl(methyl)amino]propanoylamino]-3-(3,4-difluorophenyl)propanamide
CID 68526005
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-4-phenylbutanamide
CID 52916947
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide
CID 68527497
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[(2-hydroxy-3-thiophen-2-ylpropanoyl)amino]propanamide
CID 67207496
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylpentanamide
CID 67029722
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanamide
CID 68529276
3-(6-amino-3-pyridinyl)-2-[[2,2-bis(4-methoxyphenyl)acetyl]amino]-N-[[4-(2-hydroxyethyl)phenyl]methyl]propanamide
CID 70242873

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]propanamide?
The IUPAC name of N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]propanamide (CID 67029493) is N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]propanamide.
What is the SMILES notation for N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]propanamide?
The canonical SMILES for N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]propanamide is COc1ccc(CN(C)CC(=O)NC(Cc2ccc(F)c(F)c2)C(=O)NCc2ccc(N)nc2)cc1.
What is the InChIKey of N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]propanamide?
The InChIKey is KSUJMCYFMMGTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O3/c1-33(15-17-3-7-20(36-2)8-4-17)16-25(34)32-23(12-18-5-9-21(27)22(28)11-18)26(35)31-14-19-6-10-24(29)30-13-19/h3-11,13,23H,12,14-16H2,1-2H3,(H2,29,30)(H,31,35)(H,32,34).
What are the key properties of N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]propanamide?
N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]propanamide has a molecular weight of 497.55 g/mol, XLogP of 2.43, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]propanamide is sourced from PubChem (CID 67029493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).