tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;cyclopropanecarboxamide

C44H51Cl3F2N6O6 — CID 167577086

IUPACtert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;cyclopropanecarboxamide
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2cc(Cl)ncc2F)cc1Cl.C[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2cc(NC(=O)C3CC3)ncc2F)cc1Cl.NC(=O)C1CC1
InChIInChI=1S/C22H25ClFN3O3.C18H19Cl2FN2O2.C4H7NO/c1-12(26-21(29)30-22(2,3)4)15-8-7-14(9-17(15)23)16-10-19(25-11-18(16)24)27-20(28)13-5-6-13;1-10(23-17(24)25-18(2,3)4)12-6-5-11(7-14(12)19)13-8-16(20)22-9-15(13)21;5-4(6)3-1-2-3/h7-13H,5-6H2,1-4H3,(H,26,29)(H,25,27,28);5-10H,1-4H3,(H,23,24);3H,1-2H2,(H2,5,6)/t12-;10-;/m11./s1
InChIKeyGRMDRQYRNUAWNK-HQLSWJFNSA-N
MW904.28 g/mol
LogP11.14
Rot. Bonds9

About tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;cyclopropanecarboxamide

tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;cyclopropanecarboxamide (PubChem CID 167577086) has the molecular formula C44H51Cl3F2N6O6 and a molecular weight of 904.28 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;cyclopropanecarboxamide.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;cyclopropanecarboxamide
PubChem CID167577086
Molecular FormulaC44H51Cl3F2N6O6
Molecular Weight904.28 g/mol
Exact Mass902.29
IUPAC Nametert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;cyclopropanecarboxamide
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2cc(Cl)ncc2F)cc1Cl.C[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2cc(NC(=O)C3CC3)ncc2F)cc1Cl.NC(=O)C1CC1
InChIInChI=1S/C22H25ClFN3O3.C18H19Cl2FN2O2.C4H7NO/c1-12(26-21(29)30-22(2,3)4)15-8-7-14(9-17(15)23)16-10-19(25-11-18(16)24)27-20(28)13-5-6-13;1-10(23-17(24)25-18(2,3)4)12-6-5-11(7-14(12)19)13-8-16(20)22-9-15(13)21;5-4(6)3-1-2-3/h7-13H,5-6H2,1-4H3,(H,26,29)(H,25,27,28);5-10H,1-4H3,(H,23,24);3H,1-2H2,(H2,5,6)/t12-;10-;/m11./s1
InChIKeyGRMDRQYRNUAWNK-HQLSWJFNSA-N
XLogP11.14
TPSA174.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.28
LogP ≤ 511.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;cyclopropanecarboxamide?
The IUPAC name of tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;cyclopropanecarboxamide (CID 167577086) is tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;cyclopropanecarboxamide.
What is the SMILES notation for tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;cyclopropanecarboxamide?
The canonical SMILES for tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;cyclopropanecarboxamide is C[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2cc(Cl)ncc2F)cc1Cl.C[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2cc(NC(=O)C3CC3)ncc2F)cc1Cl.NC(=O)C1CC1.
What is the InChIKey of tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;cyclopropanecarboxamide?
The InChIKey is GRMDRQYRNUAWNK-HQLSWJFNSA-N. The full InChI is InChI=1S/C22H25ClFN3O3.C18H19Cl2FN2O2.C4H7NO/c1-12(26-21(29)30-22(2,3)4)15-8-7-14(9-17(15)23)16-10-19(25-11-18(16)24)27-20(28)13-5-6-13;1-10(23-17(24)25-18(2,3)4)12-6-5-11(7-14(12)19)13-8-16(20)22-9-15(13)21;5-4(6)3-1-2-3/h7-13H,5-6H2,1-4H3,(H,26,29)(H,25,27,28);5-10H,1-4H3,(H,23,24);3H,1-2H2,(H2,5,6)/t12-;10-;/m11./s1.
What are the key properties of tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;cyclopropanecarboxamide?
tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;cyclopropanecarboxamide has a molecular weight of 904.28 g/mol, XLogP of 11.14, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-5-fluoro-4-pyridinyl]phenyl]ethyl]carbamate;cyclopropanecarboxamide is sourced from PubChem (CID 167577086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).