tert-butyl N-[[4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;cis-(1S,2S)-N-(4-bromo-2-pyridinyl)-2-fluorocyclopropane-1-carboxamide

C50H64BBrF2N6O8 — CID 167592113

IUPACtert-butyl N-[[4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;cis-(1S,2S)-N-(4-bromo-2-pyridinyl)-2-fluorocyclopropane-1-carboxamide
SMILESCc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@@H]3F)c2)ccc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OC(C)(C)C.O=C(Nc1cc(Br)ccn1)[C@@H]1C[C@@H]1F
InChIInChI=1S/C22H26FN3O3.C19H30BNO4.C9H8BrFN2O/c1-13-9-14(5-6-16(13)12-25-21(28)29-22(2,3)4)15-7-8-24-19(10-15)26-20(27)17-11-18(17)23;1-13-11-15(20-24-18(5,6)19(7,8)25-20)10-9-14(13)12-21-16(22)23-17(2,3)4;10-5-1-2-12-8(3-5)13-9(14)6-4-7(6)11/h5-10,17-18H,11-12H2,1-4H3,(H,25,28)(H,24,26,27);9-11H,12H2,1-8H3,(H,21,22);1-3,6-7H,4H2,(H,12,13,14)/t17-,18+;;6-,7+/m1.1/s1
InChIKeyIOKKJZFGIAETBS-RIPKWWQVSA-N
MW1005.81 g/mol
LogP9.84
Rot. Bonds10

About tert-butyl N-[[4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;cis-(1S,2S)-N-(4-bromo-2-pyridinyl)-2-fluorocyclopropane-1-carboxamide

tert-butyl N-[[4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;cis-(1S,2S)-N-(4-bromo-2-pyridinyl)-2-fluorocyclopropane-1-carboxamide (PubChem CID 167592113) has the molecular formula C50H64BBrF2N6O8 and a molecular weight of 1005.81 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;cis-(1S,2S)-N-(4-bromo-2-pyridinyl)-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;cis-(1S,2S)-N-(4-bromo-2-pyridinyl)-2-fluorocyclopropane-1-carboxamide
PubChem CID167592113
Molecular FormulaC50H64BBrF2N6O8
Molecular Weight1005.81 g/mol
Exact Mass1004.40
IUPAC Nametert-butyl N-[[4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;cis-(1S,2S)-N-(4-bromo-2-pyridinyl)-2-fluorocyclopropane-1-carboxamide
SMILESCc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@@H]3F)c2)ccc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OC(C)(C)C.O=C(Nc1cc(Br)ccn1)[C@@H]1C[C@@H]1F
InChIInChI=1S/C22H26FN3O3.C19H30BNO4.C9H8BrFN2O/c1-13-9-14(5-6-16(13)12-25-21(28)29-22(2,3)4)15-7-8-24-19(10-15)26-20(27)17-11-18(17)23;1-13-11-15(20-24-18(5,6)19(7,8)25-20)10-9-14(13)12-21-16(22)23-17(2,3)4;10-5-1-2-12-8(3-5)13-9(14)6-4-7(6)11/h5-10,17-18H,11-12H2,1-4H3,(H,25,28)(H,24,26,27);9-11H,12H2,1-8H3,(H,21,22);1-3,6-7H,4H2,(H,12,13,14)/t17-,18+;;6-,7+/m1.1/s1
InChIKeyIOKKJZFGIAETBS-RIPKWWQVSA-N
XLogP9.84
TPSA179.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.81
LogP ≤ 59.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;cis-(1S,2S)-N-(4-bromo-2-pyridinyl)-2-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;cis-(1S,2S)-N-(4-bromo-2-pyridinyl)-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of tert-butyl N-[[4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;cis-(1S,2S)-N-(4-bromo-2-pyridinyl)-2-fluorocyclopropane-1-carboxamide (CID 167592113) is tert-butyl N-[[4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;cis-(1S,2S)-N-(4-bromo-2-pyridinyl)-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for tert-butyl N-[[4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;cis-(1S,2S)-N-(4-bromo-2-pyridinyl)-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for tert-butyl N-[[4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;cis-(1S,2S)-N-(4-bromo-2-pyridinyl)-2-fluorocyclopropane-1-carboxamide is Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@@H]3F)c2)ccc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OC(C)(C)C.O=C(Nc1cc(Br)ccn1)[C@@H]1C[C@@H]1F.
What is the InChIKey of tert-butyl N-[[4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;cis-(1S,2S)-N-(4-bromo-2-pyridinyl)-2-fluorocyclopropane-1-carboxamide?
The InChIKey is IOKKJZFGIAETBS-RIPKWWQVSA-N. The full InChI is InChI=1S/C22H26FN3O3.C19H30BNO4.C9H8BrFN2O/c1-13-9-14(5-6-16(13)12-25-21(28)29-22(2,3)4)15-7-8-24-19(10-15)26-20(27)17-11-18(17)23;1-13-11-15(20-24-18(5,6)19(7,8)25-20)10-9-14(13)12-21-16(22)23-17(2,3)4;10-5-1-2-12-8(3-5)13-9(14)6-4-7(6)11/h5-10,17-18H,11-12H2,1-4H3,(H,25,28)(H,24,26,27);9-11H,12H2,1-8H3,(H,21,22);1-3,6-7H,4H2,(H,12,13,14)/t17-,18+;;6-,7+/m1.1/s1.
What are the key properties of tert-butyl N-[[4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;cis-(1S,2S)-N-(4-bromo-2-pyridinyl)-2-fluorocyclopropane-1-carboxamide?
tert-butyl N-[[4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;cis-(1S,2S)-N-(4-bromo-2-pyridinyl)-2-fluorocyclopropane-1-carboxamide has a molecular weight of 1005.81 g/mol, XLogP of 9.84, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;cis-(1S,2S)-N-(4-bromo-2-pyridinyl)-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 167592113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).