1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-N-(2,2-difluorocyclohexyl)-4-ethylpyrrolidine-2-carboxamide

C22H30F2N6O3 — CID 123421024

IUPAC1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-N-(2,2-difluorocyclohexyl)-4-ethylpyrrolidine-2-carboxamide
SMILES[H]/N=C(\C(N)=O)c1ccncc1NCC(=O)N1CC(CC)CC1C(=O)NC1CCCCC1(F)F
InChIInChI=1S/C22H30F2N6O3/c1-2-13-9-16(21(33)29-17-5-3-4-7-22(17,23)24)30(12-13)18(31)11-28-15-10-27-8-6-14(15)19(25)20(26)32/h6,8,10,13,16-17,25,28H,2-5,7,9,11-12H2,1H3,(H2,26,32)(H,29,33)/b25-19-
InChIKeyXHRATWVNDRKHAD-PLRJNAJWSA-N
MW464.52 g/mol
LogP1.67
Rot. Bonds8

About 1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-N-(2,2-difluorocyclohexyl)-4-ethylpyrrolidine-2-carboxamide

1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-N-(2,2-difluorocyclohexyl)-4-ethylpyrrolidine-2-carboxamide (PubChem CID 123421024) has the molecular formula C22H30F2N6O3 and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-N-(2,2-difluorocyclohexyl)-4-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-N-(2,2-difluorocyclohexyl)-4-ethylpyrrolidine-2-carboxamide
PubChem CID123421024
Molecular FormulaC22H30F2N6O3
Molecular Weight464.52 g/mol
Exact Mass464.23
IUPAC Name1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-N-(2,2-difluorocyclohexyl)-4-ethylpyrrolidine-2-carboxamide
SMILES[H]/N=C(\C(N)=O)c1ccncc1NCC(=O)N1CC(CC)CC1C(=O)NC1CCCCC1(F)F
InChIInChI=1S/C22H30F2N6O3/c1-2-13-9-16(21(33)29-17-5-3-4-7-22(17,23)24)30(12-13)18(31)11-28-15-10-27-8-6-14(15)19(25)20(26)32/h6,8,10,13,16-17,25,28H,2-5,7,9,11-12H2,1H3,(H2,26,32)(H,29,33)/b25-19-
InChIKeyXHRATWVNDRKHAD-PLRJNAJWSA-N
XLogP1.67
TPSA141.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 51.67
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)-6-methyl-3-pyridinyl]amino]acetyl]-N-(3,3-dimethylpiperidin-1-yl)-4-ethylpyrrolidine-2-carboxamide
CID 123991255
1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-5-ethylpyrrolidine-2-carboxamide
CID 123174515
2-[3-[[2-[2-[[(2-fluoro-3-methylphenyl)methylamino]methyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-pyridinyl]-2-iminoacetamide
CID 123165681
(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
1-[2-[[3-(2-aminoethanimidoyl)-4-pyridinyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 123190734
(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-[[3-(2-amino-2-oxoethanimidoyl)-4-pyridinyl]amino]acetic acid
CID 90063276
(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
1-[2-[2-(2-amino-2-oxoethanimidoyl)-5-methylanilino]acetyl]-N-[(2,2-dichlorocyclopropyl)methyl]pyrrolidine-2-carboxamide
CID 123685079
(2S,4R)-4-fluoro-1-[2-[2-(2-oxopropanimidoyl)anilino]acetyl]-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
CID 90063356
1-[3-(2-hydroxyethylamino)-4-pyridinyl]-1-iminopropan-2-one
CID 123801734
N-cyclopentyl-3-(ethylamino)pyridine-4-carboxamide
CID 105068169

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-N-(2,2-difluorocyclohexyl)-4-ethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-N-(2,2-difluorocyclohexyl)-4-ethylpyrrolidine-2-carboxamide (CID 123421024) is 1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-N-(2,2-difluorocyclohexyl)-4-ethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-N-(2,2-difluorocyclohexyl)-4-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-N-(2,2-difluorocyclohexyl)-4-ethylpyrrolidine-2-carboxamide is [H]/N=C(\C(N)=O)c1ccncc1NCC(=O)N1CC(CC)CC1C(=O)NC1CCCCC1(F)F.
What is the InChIKey of 1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-N-(2,2-difluorocyclohexyl)-4-ethylpyrrolidine-2-carboxamide?
The InChIKey is XHRATWVNDRKHAD-PLRJNAJWSA-N. The full InChI is InChI=1S/C22H30F2N6O3/c1-2-13-9-16(21(33)29-17-5-3-4-7-22(17,23)24)30(12-13)18(31)11-28-15-10-27-8-6-14(15)19(25)20(26)32/h6,8,10,13,16-17,25,28H,2-5,7,9,11-12H2,1H3,(H2,26,32)(H,29,33)/b25-19-.
What are the key properties of 1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-N-(2,2-difluorocyclohexyl)-4-ethylpyrrolidine-2-carboxamide?
1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-N-(2,2-difluorocyclohexyl)-4-ethylpyrrolidine-2-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 1.67, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(2-amino-2-oxoethanimidoyl)-3-pyridinyl]amino]acetyl]-N-(2,2-difluorocyclohexyl)-4-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123421024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).