N-[(1R,2R)-5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide

C24H29ClFN7O2 — CID 166451586

IUPACN-[(1R,2R)-5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide
SMILESNC(N)=NC[C@H]1Cc2cc(CN3CC[C@@H](N)C3)ccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C24H29ClFN7O2/c25-19-4-2-17(9-20(19)26)31-22(34)23(35)32-21-15(10-30-24(28)29)8-14-7-13(1-3-18(14)21)11-33-6-5-16(27)12-33/h1-4,7,9,15-16,21H,5-6,8,10-12,27H2,(H,31,34)(H,32,35)(H4,28,29,30)/t15-,16-,21-/m1/s1
InChIKeyUJGBLAVDKVSVBC-WHSLLNHNSA-N
MW501.99 g/mol
LogP1.25
Rot. Bonds6

About N-[(1R,2R)-5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide

N-[(1R,2R)-5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide (PubChem CID 166451586) has the molecular formula C24H29ClFN7O2 and a molecular weight of 501.99 g/mol. Its IUPAC name is N-[(1R,2R)-5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide.

Molecular Properties

Compound NameN-[(1R,2R)-5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide
PubChem CID166451586
Molecular FormulaC24H29ClFN7O2
Molecular Weight501.99 g/mol
Exact Mass501.21
IUPAC NameN-[(1R,2R)-5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide
SMILESNC(N)=NC[C@H]1Cc2cc(CN3CC[C@@H](N)C3)ccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C24H29ClFN7O2/c25-19-4-2-17(9-20(19)26)31-22(34)23(35)32-21-15(10-30-24(28)29)8-14-7-13(1-3-18(14)21)11-33-6-5-16(27)12-33/h1-4,7,9,15-16,21H,5-6,8,10-12,27H2,(H,31,34)(H,32,35)(H4,28,29,30)/t15-,16-,21-/m1/s1
InChIKeyUJGBLAVDKVSVBC-WHSLLNHNSA-N
XLogP1.25
TPSA151.86 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-5-yl]methyl-(N'-methylcarbamimidoyl)azanide;uranium
CID 167407529
N-[(1R,2R)-2-[[[amino-[2-[[N'-[[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamimidoyl]amino]ethylamino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide
CID 155396740
3-(4-chloro-3-fluorophenyl)-N-[(1R,2R)-2-[(diaminomethylideneamino)methyl]-5-[[methyl(propyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]-2-oxopropanamide
CID 158420580
N-[5-[[[amino-[fluoro(methyl)amino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide
CID 164540625
2-[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]ethyl-(diaminomethylidene)azanium formate
CID 71718883
N'-(4-chloro-3-fluorophenyl)oxamide;2-[[(2R)-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-5-yl]methyl-methylamino]acetic acid
CID 145018853
N'-(4-chloro-3-fluorophenyl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]oxamide
CID 46198843
[(1R,2S)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2,3-dihydro-1H-inden-2-yl]methyl methanesulfonate
CID 154721030
N'-(4-chloro-3-fluorophenyl)-N-[2-(diaminomethylideneamino)cyclopentyl]oxamide
CID 78129283
1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-amine
CID 11382802
2-(3-aminopyrrolidin-1-yl)-N-(3-chloro-4-fluorophenyl)acetamide;hydrochloride
CID 119917629
(3S)-N-(4-chloro-3-fluorophenyl)-1-[4-[2-(diaminomethylideneamino)ethyl]piperazine-1-carbonyl]piperidine-3-carboxamide
CID 172908702

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide?
The IUPAC name of N-[(1R,2R)-5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide (CID 166451586) is N-[(1R,2R)-5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide.
What is the SMILES notation for N-[(1R,2R)-5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide?
The canonical SMILES for N-[(1R,2R)-5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide is NC(N)=NC[C@H]1Cc2cc(CN3CC[C@@H](N)C3)ccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(1R,2R)-5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide?
The InChIKey is UJGBLAVDKVSVBC-WHSLLNHNSA-N. The full InChI is InChI=1S/C24H29ClFN7O2/c25-19-4-2-17(9-20(19)26)31-22(34)23(35)32-21-15(10-30-24(28)29)8-14-7-13(1-3-18(14)21)11-33-6-5-16(27)12-33/h1-4,7,9,15-16,21H,5-6,8,10-12,27H2,(H,31,34)(H,32,35)(H4,28,29,30)/t15-,16-,21-/m1/s1.
What are the key properties of N-[(1R,2R)-5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide?
N-[(1R,2R)-5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide has a molecular weight of 501.99 g/mol, XLogP of 1.25, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide is sourced from PubChem (CID 166451586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).