[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C22H24F2N8O3 — CID 162377540

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(CN)CCC3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C22H24F2N8O3/c1-12(15-8-13(23)9-27-18(15)24)35-21(34)29-19-17(30-31-32(19)2)16-5-4-14(10-26-16)28-20(33)22(11-25)6-3-7-22/h4-5,8-10,12H,3,6-7,11,25H2,1-2H3,(H,28,33)(H,29,34)/t12-/m1/s1
InChIKeyFLYGBSCTOMUCAP-GFCCVEGCSA-N
MW486.48 g/mol
LogP2.93
Rot. Bonds7

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377540) has the molecular formula C22H24F2N8O3 and a molecular weight of 486.48 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID162377540
Molecular FormulaC22H24F2N8O3
Molecular Weight486.48 g/mol
Exact Mass486.19
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(CN)CCC3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C22H24F2N8O3/c1-12(15-8-13(23)9-27-18(15)24)35-21(34)29-19-17(30-31-32(19)2)16-5-4-14(10-26-16)28-20(33)22(11-25)6-3-7-22/h4-5,8-10,12H,3,6-7,11,25H2,1-2H3,(H,28,33)(H,29,34)/t12-/m1/s1
InChIKeyFLYGBSCTOMUCAP-GFCCVEGCSA-N
XLogP2.93
TPSA149.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377540) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(CN)CCC3)cn2)nnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is FLYGBSCTOMUCAP-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H24F2N8O3/c1-12(15-8-13(23)9-27-18(15)24)35-21(34)29-19-17(30-31-32(19)2)16-5-4-14(10-26-16)28-20(33)22(11-25)6-3-7-22/h4-5,8-10,12H,3,6-7,11,25H2,1-2H3,(H,28,33)(H,29,34)/t12-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 486.48 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).