2-aminoethyl N-[4-fluoro-5-[(2-formamidoacetyl)amino]-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate;cyclopropylmethylcyclopropane;5-methyl-1-propan-2-ylpyrazole

C31H45F4N7O5 — CID 166470955

IUPAC2-aminoethyl N-[4-fluoro-5-[(2-formamidoacetyl)amino]-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate;cyclopropylmethylcyclopropane;5-methyl-1-propan-2-ylpyrazole
SMILESC1CC1CC1CC1.CC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)CNC=O)cc1NC(=O)OCCN.Cc1ccnn1C(C)C
InChIInChI=1S/C17H21F4N5O5.C7H12N2.C7H12/c1-9(15(29)24-7-17(19,20)21)10-4-11(18)13(25-14(28)6-23-8-27)5-12(10)26-16(30)31-3-2-22;1-6(2)9-7(3)4-5-8-9;1-2-6(1)5-7-3-4-7/h4-5,8-9H,2-3,6-7,22H2,1H3,(H,23,27)(H,24,29)(H,25,28)(H,26,30);4-6H,1-3H3;6-7H,1-5H2
InChIKeyLHPPWPSNNQTNDW-UHFFFAOYSA-N
MW671.74 g/mol
LogP4.77
Rot. Bonds13

About 2-aminoethyl N-[4-fluoro-5-[(2-formamidoacetyl)amino]-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate;cyclopropylmethylcyclopropane;5-methyl-1-propan-2-ylpyrazole

2-aminoethyl N-[4-fluoro-5-[(2-formamidoacetyl)amino]-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate;cyclopropylmethylcyclopropane;5-methyl-1-propan-2-ylpyrazole (PubChem CID 166470955) has the molecular formula C31H45F4N7O5 and a molecular weight of 671.74 g/mol. Its IUPAC name is 2-aminoethyl N-[4-fluoro-5-[(2-formamidoacetyl)amino]-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate;cyclopropylmethylcyclopropane;5-methyl-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name2-aminoethyl N-[4-fluoro-5-[(2-formamidoacetyl)amino]-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate;cyclopropylmethylcyclopropane;5-methyl-1-propan-2-ylpyrazole
PubChem CID166470955
Molecular FormulaC31H45F4N7O5
Molecular Weight671.74 g/mol
Exact Mass671.34
IUPAC Name2-aminoethyl N-[4-fluoro-5-[(2-formamidoacetyl)amino]-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate;cyclopropylmethylcyclopropane;5-methyl-1-propan-2-ylpyrazole
SMILESC1CC1CC1CC1.CC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)CNC=O)cc1NC(=O)OCCN.Cc1ccnn1C(C)C
InChIInChI=1S/C17H21F4N5O5.C7H12N2.C7H12/c1-9(15(29)24-7-17(19,20)21)10-4-11(18)13(25-14(28)6-23-8-27)5-12(10)26-16(30)31-3-2-22;1-6(2)9-7(3)4-5-8-9;1-2-6(1)5-7-3-4-7/h4-5,8-9H,2-3,6-7,22H2,1H3,(H,23,27)(H,24,29)(H,25,28)(H,26,30);4-6H,1-3H3;6-7H,1-5H2
InChIKeyLHPPWPSNNQTNDW-UHFFFAOYSA-N
XLogP4.77
TPSA169.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.74
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-aminoethyl N-[4-fluoro-5-[(2-formamidoacetyl)amino]-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate;cyclopropylmethylcyclopropane;5-methyl-1-propan-2-ylpyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl N-[4-fluoro-5-[(2-formamidoacetyl)amino]-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate;cyclopropylmethylcyclopropane;5-methyl-1-propan-2-ylpyrazole?
The IUPAC name of 2-aminoethyl N-[4-fluoro-5-[(2-formamidoacetyl)amino]-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate;cyclopropylmethylcyclopropane;5-methyl-1-propan-2-ylpyrazole (CID 166470955) is 2-aminoethyl N-[4-fluoro-5-[(2-formamidoacetyl)amino]-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate;cyclopropylmethylcyclopropane;5-methyl-1-propan-2-ylpyrazole.
What is the SMILES notation for 2-aminoethyl N-[4-fluoro-5-[(2-formamidoacetyl)amino]-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate;cyclopropylmethylcyclopropane;5-methyl-1-propan-2-ylpyrazole?
The canonical SMILES for 2-aminoethyl N-[4-fluoro-5-[(2-formamidoacetyl)amino]-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate;cyclopropylmethylcyclopropane;5-methyl-1-propan-2-ylpyrazole is C1CC1CC1CC1.CC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)CNC=O)cc1NC(=O)OCCN.Cc1ccnn1C(C)C.
What is the InChIKey of 2-aminoethyl N-[4-fluoro-5-[(2-formamidoacetyl)amino]-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate;cyclopropylmethylcyclopropane;5-methyl-1-propan-2-ylpyrazole?
The InChIKey is LHPPWPSNNQTNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4N5O5.C7H12N2.C7H12/c1-9(15(29)24-7-17(19,20)21)10-4-11(18)13(25-14(28)6-23-8-27)5-12(10)26-16(30)31-3-2-22;1-6(2)9-7(3)4-5-8-9;1-2-6(1)5-7-3-4-7/h4-5,8-9H,2-3,6-7,22H2,1H3,(H,23,27)(H,24,29)(H,25,28)(H,26,30);4-6H,1-3H3;6-7H,1-5H2.
What are the key properties of 2-aminoethyl N-[4-fluoro-5-[(2-formamidoacetyl)amino]-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate;cyclopropylmethylcyclopropane;5-methyl-1-propan-2-ylpyrazole?
2-aminoethyl N-[4-fluoro-5-[(2-formamidoacetyl)amino]-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate;cyclopropylmethylcyclopropane;5-methyl-1-propan-2-ylpyrazole has a molecular weight of 671.74 g/mol, XLogP of 4.77, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl N-[4-fluoro-5-[(2-formamidoacetyl)amino]-2-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]phenyl]carbamate;cyclopropylmethylcyclopropane;5-methyl-1-propan-2-ylpyrazole is sourced from PubChem (CID 166470955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).