N-[5-[(1R,2R,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-6-fluoro-3-pyridinyl]-5-chloropyridine-2-carboxamide

C18H17ClFN5O — CID 122580958

IUPACN-[5-[(1R,2R,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-6-fluoro-3-pyridinyl]-5-chloropyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cnc2F)N=C(N)C[C@H]2C[C@H]21
InChIInChI=1S/C18H17ClFN5O/c1-18(12-4-9(12)5-15(21)25-18)13-6-11(8-23-16(13)20)24-17(26)14-3-2-10(19)7-22-14/h2-3,6-9,12H,4-5H2,1H3,(H2,21,25)(H,24,26)/t9-,12-,18-/m1/s1
InChIKeyABDKQCQNJPKGLP-YHRQMHJJSA-N
MW373.82 g/mol
LogP3.13
Rot. Bonds3

About N-[5-[(1R,2R,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-6-fluoro-3-pyridinyl]-5-chloropyridine-2-carboxamide

N-[5-[(1R,2R,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-6-fluoro-3-pyridinyl]-5-chloropyridine-2-carboxamide (PubChem CID 122580958) has the molecular formula C18H17ClFN5O and a molecular weight of 373.82 g/mol. Its IUPAC name is N-[5-[(1R,2R,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-6-fluoro-3-pyridinyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(1R,2R,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-6-fluoro-3-pyridinyl]-5-chloropyridine-2-carboxamide
PubChem CID122580958
Molecular FormulaC18H17ClFN5O
Molecular Weight373.82 g/mol
Exact Mass373.11
IUPAC NameN-[5-[(1R,2R,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-6-fluoro-3-pyridinyl]-5-chloropyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cnc2F)N=C(N)C[C@H]2C[C@H]21
InChIInChI=1S/C18H17ClFN5O/c1-18(12-4-9(12)5-15(21)25-18)13-6-11(8-23-16(13)20)24-17(26)14-3-2-10(19)7-22-14/h2-3,6-9,12H,4-5H2,1H3,(H2,21,25)(H,24,26)/t9-,12-,18-/m1/s1
InChIKeyABDKQCQNJPKGLP-YHRQMHJJSA-N
XLogP3.13
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[5-[(1R,2R,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-6-fluoro-3-pyridinyl]-5-chloropyridine-2-carboxamide with MolForge

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Related Compounds

methyl (1S,5S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
CID 118885002
N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 72548199
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)-2-amino-4-methyl-5,6-dihydro-4aH-cyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 53250003
N-[3-[(5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 138106827
N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 75603740
N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide
CID 90414897
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
N-[3-[(4S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4-fluoro-5-(hydroxymethyl)phenyl]-5-chloropyridine-2-carboxamide
CID 118885012
N-[3-[(1S,2R,5R)-4-amino-5-(fluoromethyl)-6-formyl-2-methyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 144786110
N-[5-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-5-bromopyridine-2-carboxamide
CID 90372879
N-[3-[(2S)-6-amino-4-(2-fluoroethylimino)-2,5,5-trimethyl-3H-pyridin-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 144715667

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R,2R,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-6-fluoro-3-pyridinyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[5-[(1R,2R,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-6-fluoro-3-pyridinyl]-5-chloropyridine-2-carboxamide (CID 122580958) is N-[5-[(1R,2R,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-6-fluoro-3-pyridinyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[5-[(1R,2R,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-6-fluoro-3-pyridinyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[5-[(1R,2R,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-6-fluoro-3-pyridinyl]-5-chloropyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cnc2F)N=C(N)C[C@H]2C[C@H]21.
What is the InChIKey of N-[5-[(1R,2R,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-6-fluoro-3-pyridinyl]-5-chloropyridine-2-carboxamide?
The InChIKey is ABDKQCQNJPKGLP-YHRQMHJJSA-N. The full InChI is InChI=1S/C18H17ClFN5O/c1-18(12-4-9(12)5-15(21)25-18)13-6-11(8-23-16(13)20)24-17(26)14-3-2-10(19)7-22-14/h2-3,6-9,12H,4-5H2,1H3,(H2,21,25)(H,24,26)/t9-,12-,18-/m1/s1.
What are the key properties of N-[5-[(1R,2R,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-6-fluoro-3-pyridinyl]-5-chloropyridine-2-carboxamide?
N-[5-[(1R,2R,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-6-fluoro-3-pyridinyl]-5-chloropyridine-2-carboxamide has a molecular weight of 373.82 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R,2R,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-6-fluoro-3-pyridinyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 122580958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).