2-[3-[[2-[2-[[(2-fluoro-3-methylphenyl)methylamino]methyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-pyridinyl]-2-iminoacetamide

C23H29FN6O2 — CID 123165681

IUPAC2-[3-[[2-[2-[[(2-fluoro-3-methylphenyl)methylamino]methyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-pyridinyl]-2-iminoacetamide
SMILES[H]/N=C(\C(N)=O)c1ccncc1NCC(=O)N1CC(C)CC1CNCc1cccc(C)c1F
InChIInChI=1S/C23H29FN6O2/c1-14-8-17(10-28-9-16-5-3-4-15(2)21(16)24)30(13-14)20(31)12-29-19-11-27-7-6-18(19)22(25)23(26)32/h3-7,11,14,17,25,28-29H,8-10,12-13H2,1-2H3,(H2,26,32)/b25-22-
InChIKeyTYSMJRIIHYEAPC-LVWGJNHUSA-N
MW440.52 g/mol
LogP1.82
Rot. Bonds9

About 2-[3-[[2-[2-[[(2-fluoro-3-methylphenyl)methylamino]methyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-pyridinyl]-2-iminoacetamide

2-[3-[[2-[2-[[(2-fluoro-3-methylphenyl)methylamino]methyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-pyridinyl]-2-iminoacetamide (PubChem CID 123165681) has the molecular formula C23H29FN6O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-[3-[[2-[2-[[(2-fluoro-3-methylphenyl)methylamino]methyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-pyridinyl]-2-iminoacetamide.

Molecular Properties

Compound Name2-[3-[[2-[2-[[(2-fluoro-3-methylphenyl)methylamino]methyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-pyridinyl]-2-iminoacetamide
PubChem CID123165681
Molecular FormulaC23H29FN6O2
Molecular Weight440.52 g/mol
Exact Mass440.23
IUPAC Name2-[3-[[2-[2-[[(2-fluoro-3-methylphenyl)methylamino]methyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-pyridinyl]-2-iminoacetamide
SMILES[H]/N=C(\C(N)=O)c1ccncc1NCC(=O)N1CC(C)CC1CNCc1cccc(C)c1F
InChIInChI=1S/C23H29FN6O2/c1-14-8-17(10-28-9-16-5-3-4-15(2)21(16)24)30(13-14)20(31)12-29-19-11-27-7-6-18(19)22(25)23(26)32/h3-7,11,14,17,25,28-29H,8-10,12-13H2,1-2H3,(H2,26,32)/b25-22-
InChIKeyTYSMJRIIHYEAPC-LVWGJNHUSA-N
XLogP1.82
TPSA124.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-5-ethylpyrrolidine-2-carboxamide
CID 123174515
1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-N-(2,2-difluorocyclohexyl)-4-ethylpyrrolidine-2-carboxamide
CID 123421024
(2S,4R)-1-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-4-methyl-N-(3-methylcyclohex-2-en-1-yl)pyrrolidine-2-carboxamide
CID 90063252
2-[[3-(2-amino-2-oxoethanimidoyl)-4-pyridinyl]amino]acetic acid
CID 90063276
(2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-methyl-3-pyridinyl]amino]acetyl]-N-[(1R,2S)-2-(2-fluorophenyl)cyclopropyl]pyrrolidine-2-carboxamide
CID 90063850
2-imino-2-[4-(2-oxoethylamino)-3-pyridinyl]acetamide
CID 130322309
6-methyl-N-[1-(methylideneamino)buta-1,3-dienyl]-3-[2-[[4-(2-oxopropanimidoyl)-3-pyridinyl]amino]acetyl]-3-azabicyclo[3.1.0]hex-5-ene-2-carboxamide
CID 123847590
(1R,2S,5S)-3-[2-[2-(2-amino-2-oxoethanimidoyl)anilino]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 130315237
(1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)-5-fluoroanilino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 90071487
(2,5-dimethylpiperidin-1-yl)-[3-(ethylamino)-4-pyridinyl]methanone
CID 105070518
1-[3-(2-hydroxyethylamino)-4-pyridinyl]-1-iminopropan-2-one
CID 123801734
1-[2-[[3-(2-aminoethanimidoyl)-4-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 123190734

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[2-[[(2-fluoro-3-methylphenyl)methylamino]methyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-pyridinyl]-2-iminoacetamide?
The IUPAC name of 2-[3-[[2-[2-[[(2-fluoro-3-methylphenyl)methylamino]methyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-pyridinyl]-2-iminoacetamide (CID 123165681) is 2-[3-[[2-[2-[[(2-fluoro-3-methylphenyl)methylamino]methyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-pyridinyl]-2-iminoacetamide.
What is the SMILES notation for 2-[3-[[2-[2-[[(2-fluoro-3-methylphenyl)methylamino]methyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-pyridinyl]-2-iminoacetamide?
The canonical SMILES for 2-[3-[[2-[2-[[(2-fluoro-3-methylphenyl)methylamino]methyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-pyridinyl]-2-iminoacetamide is [H]/N=C(\C(N)=O)c1ccncc1NCC(=O)N1CC(C)CC1CNCc1cccc(C)c1F.
What is the InChIKey of 2-[3-[[2-[2-[[(2-fluoro-3-methylphenyl)methylamino]methyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-pyridinyl]-2-iminoacetamide?
The InChIKey is TYSMJRIIHYEAPC-LVWGJNHUSA-N. The full InChI is InChI=1S/C23H29FN6O2/c1-14-8-17(10-28-9-16-5-3-4-15(2)21(16)24)30(13-14)20(31)12-29-19-11-27-7-6-18(19)22(25)23(26)32/h3-7,11,14,17,25,28-29H,8-10,12-13H2,1-2H3,(H2,26,32)/b25-22-.
What are the key properties of 2-[3-[[2-[2-[[(2-fluoro-3-methylphenyl)methylamino]methyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-pyridinyl]-2-iminoacetamide?
2-[3-[[2-[2-[[(2-fluoro-3-methylphenyl)methylamino]methyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-pyridinyl]-2-iminoacetamide has a molecular weight of 440.52 g/mol, XLogP of 1.82, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[2-[[(2-fluoro-3-methylphenyl)methylamino]methyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-pyridinyl]-2-iminoacetamide is sourced from PubChem (CID 123165681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).