[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(6-methylpyridazine-4-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate

C22H23F2N9O3 — CID 166573187

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(6-methylpyridazine-4-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate
SMILESCc1cc(C(=O)Nc2ccc(/C(N)=C(\NC(=O)O[C@H](C)c3cc(F)cnc3F)N(C)N)nc2)cnn1
InChIInChI=1S/C22H23F2N9O3/c1-11-6-13(8-29-32-11)21(34)30-15-4-5-17(27-10-15)18(25)20(33(3)26)31-22(35)36-12(2)16-7-14(23)9-28-19(16)24/h4-10,12H,25-26H2,1-3H3,(H,30,34)(H,31,35)/b20-18-/t12-/m1/s1
InChIKeyKIFCHKUUDVMQLD-LDTKGLONSA-N
MW499.48 g/mol
LogP1.98
Rot. Bonds7

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(6-methylpyridazine-4-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(6-methylpyridazine-4-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate (PubChem CID 166573187) has the molecular formula C22H23F2N9O3 and a molecular weight of 499.48 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(6-methylpyridazine-4-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(6-methylpyridazine-4-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate
PubChem CID166573187
Molecular FormulaC22H23F2N9O3
Molecular Weight499.48 g/mol
Exact Mass499.19
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(6-methylpyridazine-4-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate
SMILESCc1cc(C(=O)Nc2ccc(/C(N)=C(\NC(=O)O[C@H](C)c3cc(F)cnc3F)N(C)N)nc2)cnn1
InChIInChI=1S/C22H23F2N9O3/c1-11-6-13(8-29-32-11)21(34)30-15-4-5-17(27-10-15)18(25)20(33(3)26)31-22(35)36-12(2)16-7-14(23)9-28-19(16)24/h4-10,12H,25-26H2,1-3H3,(H,30,34)(H,31,35)/b20-18-/t12-/m1/s1
InChIKeyKIFCHKUUDVMQLD-LDTKGLONSA-N
XLogP1.98
TPSA174.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[6-(trifluoromethyl)pyridazine-4-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate
CID 167358589
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate
CID 166573250
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate
CID 166573235
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(4,6-difluoropyridine-3-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate
CID 166573220
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate
CID 166573271
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[(1R,3S)-3-cyclopropyl-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]ethenyl]carbamate
CID 166573257
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(3-methyl-1,2-oxazole-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate
CID 162378013
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4,6-difluoropyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377581
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[(2-morpholin-4-ylpyrimidine-5-carbonyl)amino]-2-pyridinyl]triazol-4-yl]carbamate
CID 162377643
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[1-methyl-4-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrimidin-2-yl]pyrazol-5-yl]carbamate
CID 166129640
(Z)-3-amino-2-[amino(methyl)amino]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoic acid
CID 162377884
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]pyrazol-5-yl]acetate
CID 167556224

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(6-methylpyridazine-4-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(6-methylpyridazine-4-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate (CID 166573187) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(6-methylpyridazine-4-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(6-methylpyridazine-4-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(6-methylpyridazine-4-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate is Cc1cc(C(=O)Nc2ccc(/C(N)=C(\NC(=O)O[C@H](C)c3cc(F)cnc3F)N(C)N)nc2)cnn1.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(6-methylpyridazine-4-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate?
The InChIKey is KIFCHKUUDVMQLD-LDTKGLONSA-N. The full InChI is InChI=1S/C22H23F2N9O3/c1-11-6-13(8-29-32-11)21(34)30-15-4-5-17(27-10-15)18(25)20(33(3)26)31-22(35)36-12(2)16-7-14(23)9-28-19(16)24/h4-10,12H,25-26H2,1-3H3,(H,30,34)(H,31,35)/b20-18-/t12-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(6-methylpyridazine-4-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(6-methylpyridazine-4-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate has a molecular weight of 499.48 g/mol, XLogP of 1.98, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(6-methylpyridazine-4-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate is sourced from PubChem (CID 166573187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).