N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-prop-2-ynoxypyrazine-2-carboxamide

About N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-prop-2-ynoxypyrazine-2-carboxamide

N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-prop-2-ynoxypyrazine-2-carboxamide (PubChem CID 126488267) has the molecular formula C21H21FN6O3S and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-prop-2-ynoxypyrazine-2-carboxamide.

Molecular Properties

Compound Name	N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-prop-2-ynoxypyrazine-2-carboxamide
PubChem CID	126488267
Molecular Formula	C21H21FN6O3S
Molecular Weight	456.50 g/mol
Exact Mass	456.14
IUPAC Name	N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-prop-2-ynoxypyrazine-2-carboxamide
SMILES	C#CCOc1cnc(C(=O)Nc2cnc(OC)c([C@@]3(C)N=C(N)S[C@@]4(CF)CC43)c2)cn1
InChI	InChI=1S/C21H21FN6O3S/c1-4-5-31-16-10-24-14(9-25-16)17(29)27-12-6-13(18(30-3)26-8-12)20(2)15-7-21(15,11-22)32-19(23)28-20/h1,6,8-10,15H,5,7,11H2,2-3H3,(H2,23,28)(H,27,29)/t15?,20-,21-/m1/s1
InChIKey	HKNVQAYILMKLSZ-UVDRSEBZSA-N
XLogP	2.15
TPSA	124.61 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-prop-2-ynoxypyrazine-2-carboxamide?

The IUPAC name of N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-prop-2-ynoxypyrazine-2-carboxamide (CID 126488267) is N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-prop-2-ynoxypyrazine-2-carboxamide.

What is the SMILES notation for N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-prop-2-ynoxypyrazine-2-carboxamide?

The canonical SMILES for N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-prop-2-ynoxypyrazine-2-carboxamide is C#CCOc1cnc(C(=O)Nc2cnc(OC)c([C@@]3(C)N=C(N)S[C@@]4(CF)CC43)c2)cn1.

What is the InChIKey of N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-prop-2-ynoxypyrazine-2-carboxamide?

The InChIKey is HKNVQAYILMKLSZ-UVDRSEBZSA-N. The full InChI is InChI=1S/C21H21FN6O3S/c1-4-5-31-16-10-24-14(9-25-16)17(29)27-12-6-13(18(30-3)26-8-12)20(2)15-7-21(15,11-22)32-19(23)28-20/h1,6,8-10,15H,5,7,11H2,2-3H3,(H2,23,28)(H,27,29)/t15?,20-,21-/m1/s1.

What are the key properties of N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-prop-2-ynoxypyrazine-2-carboxamide?

N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-prop-2-ynoxypyrazine-2-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-prop-2-ynoxypyrazine-2-carboxamide is sourced from PubChem (CID 126488267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).