tert-butyl N-[(3S)-1-[3-[[3-amino-5-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate

C27H40BFN6O4 — CID 69090628

IUPACtert-butyl N-[(3S)-1-[3-[[3-amino-5-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccncc2NCc2nc(B3OC(C)(C)C(C)(C)O3)c(F)cc2N)C1
InChIInChI=1S/C27H40BFN6O4/c1-25(2,3)37-24(36)33-17-9-8-12-35(16-17)22-10-11-31-14-21(22)32-15-20-19(30)13-18(29)23(34-20)28-38-26(4,5)27(6,7)39-28/h10-11,13-14,17,32H,8-9,12,15-16,30H2,1-7H3,(H,33,36)/t17-/m0/s1
InChIKeyFKNOJYPTYJTBQU-KRWDZBQOSA-N
MW542.47 g/mol
LogP3.60
Rot. Bonds6

About tert-butyl N-[(3S)-1-[3-[[3-amino-5-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[3-[[3-amino-5-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 69090628) has the molecular formula C27H40BFN6O4 and a molecular weight of 542.47 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-[[3-amino-5-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[3-[[3-amino-5-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate
PubChem CID69090628
Molecular FormulaC27H40BFN6O4
Molecular Weight542.47 g/mol
Exact Mass542.32
IUPAC Nametert-butyl N-[(3S)-1-[3-[[3-amino-5-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccncc2NCc2nc(B3OC(C)(C)C(C)(C)O3)c(F)cc2N)C1
InChIInChI=1S/C27H40BFN6O4/c1-25(2,3)37-24(36)33-17-9-8-12-35(16-17)22-10-11-31-14-21(22)32-15-20-19(30)13-18(29)23(34-20)28-38-26(4,5)27(6,7)39-28/h10-11,13-14,17,32H,8-9,12,15-16,30H2,1-7H3,(H,33,36)/t17-/m0/s1
InChIKeyFKNOJYPTYJTBQU-KRWDZBQOSA-N
XLogP3.60
TPSA123.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.47
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S)-1-[3-[[3-amino-5-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[3-[[3-amino-5-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[3-[[3-amino-5-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate (CID 69090628) is tert-butyl N-[(3S)-1-[3-[[3-amino-5-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[3-[[3-amino-5-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[3-[[3-amino-5-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccncc2NCc2nc(B3OC(C)(C)C(C)(C)O3)c(F)cc2N)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[3-[[3-amino-5-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is FKNOJYPTYJTBQU-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H40BFN6O4/c1-25(2,3)37-24(36)33-17-9-8-12-35(16-17)22-10-11-31-14-21(22)32-15-20-19(30)13-18(29)23(34-20)28-38-26(4,5)27(6,7)39-28/h10-11,13-14,17,32H,8-9,12,15-16,30H2,1-7H3,(H,33,36)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[3-[[3-amino-5-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[3-[[3-amino-5-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 542.47 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[3-[[3-amino-5-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 69090628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).