N-[3-[(1R,5S)-3-amino-1-(cyanomethyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

C20H16ClF2N5OS — CID 145015850

IUPACN-[3-[(1R,5S)-3-amino-1-(cyanomethyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESN#CC[C@]12CC1[C@@](CF)(c1cc(NC(=O)c3ccc(Cl)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C20H16ClF2N5OS/c21-11-1-4-15(26-9-11)17(29)27-12-2-3-14(23)13(7-12)20(10-22)16-8-19(16,5-6-24)30-18(25)28-20/h1-4,7,9,16H,5,8,10H2,(H2,25,28)(H,27,29)/t16?,19-,20+/m0/s1
InChIKeyRIFRZEXSZUWYFN-KHMGXFTDSA-N
MW447.90 g/mol
LogP4.03
Rot. Bonds5

About N-[3-[(1R,5S)-3-amino-1-(cyanomethyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

N-[3-[(1R,5S)-3-amino-1-(cyanomethyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (PubChem CID 145015850) has the molecular formula C20H16ClF2N5OS and a molecular weight of 447.90 g/mol. Its IUPAC name is N-[3-[(1R,5S)-3-amino-1-(cyanomethyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1R,5S)-3-amino-1-(cyanomethyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
PubChem CID145015850
Molecular FormulaC20H16ClF2N5OS
Molecular Weight447.90 g/mol
Exact Mass447.07
IUPAC NameN-[3-[(1R,5S)-3-amino-1-(cyanomethyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESN#CC[C@]12CC1[C@@](CF)(c1cc(NC(=O)c3ccc(Cl)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C20H16ClF2N5OS/c21-11-1-4-15(26-9-11)17(29)27-12-2-3-14(23)13(7-12)20(10-22)16-8-19(16,5-6-24)30-18(25)28-20/h1-4,7,9,16H,5,8,10H2,(H2,25,28)(H,27,29)/t16?,19-,20+/m0/s1
InChIKeyRIFRZEXSZUWYFN-KHMGXFTDSA-N
XLogP4.03
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(1R,5S)-3-amino-1-(cyanomethyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide with MolForge

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Related Compounds

(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-N,N-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118866335
(E)-3-[(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]pent-2-enoic acid
CID 118866434
N-[3-[(1S,5S,6S,7S)-3-amino-1-[(E)-3-amino-3-oxoprop-1-enyl]-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 130435138
2-[(1R,5S,6S)-3-amino-5-(5-ethynyl-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]acetonitrile
CID 153328498
N-[3-[(1S,5S,6S,7S)-3-amino-5-(fluoromethyl)-7-methyl-1-(2H-triazol-4-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 130435014
N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 90401172
N-[3-[(1S,5R,6S)-3-amino-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 118866032
N-[3-[(4S,4aR,7aR)-2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 71516862
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-chloropyridine-2-carboxamide
CID 126488277
(1S,5S,6S)-5-[5-[2-(5-chloro-2-pyridinyl)ethynyl]-2-fluorophenyl]-1,5-bis(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 150128065
N-[3-[(4S,5S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 126488369
3-[(1R,5S,6S)-3-amino-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]propanenitrile
CID 118866652

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S)-3-amino-1-(cyanomethyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(1R,5S)-3-amino-1-(cyanomethyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (CID 145015850) is N-[3-[(1R,5S)-3-amino-1-(cyanomethyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(1R,5S)-3-amino-1-(cyanomethyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(1R,5S)-3-amino-1-(cyanomethyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is N#CC[C@]12CC1[C@@](CF)(c1cc(NC(=O)c3ccc(Cl)cn3)ccc1F)N=C(N)S2.
What is the InChIKey of N-[3-[(1R,5S)-3-amino-1-(cyanomethyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is RIFRZEXSZUWYFN-KHMGXFTDSA-N. The full InChI is InChI=1S/C20H16ClF2N5OS/c21-11-1-4-15(26-9-11)17(29)27-12-2-3-14(23)13(7-12)20(10-22)16-8-19(16,5-6-24)30-18(25)28-20/h1-4,7,9,16H,5,8,10H2,(H2,25,28)(H,27,29)/t16?,19-,20+/m0/s1.
What are the key properties of N-[3-[(1R,5S)-3-amino-1-(cyanomethyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
N-[3-[(1R,5S)-3-amino-1-(cyanomethyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 447.90 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5S)-3-amino-1-(cyanomethyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 145015850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).