N-[3-[(4R,4aS,7aS)-2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide

C20H17ClFN5O3 — CID 89451719

IUPACN-[3-[(4R,4aS,7aS)-2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)N=C(N)O[C@@H]2COC[C@@H]21
InChIInChI=1S/C20H17ClFN5O3/c1-20(13-8-29-9-16(13)30-19(24)27-20)12-5-11(2-3-15(12)22)26-18(28)17-14(21)4-10(6-23)7-25-17/h2-5,7,13,16H,8-9H2,1H3,(H2,24,27)(H,26,28)/t13-,16+,20-/m0/s1
InChIKeyKJTAVTFFVFUWGB-OWZDWXTDSA-N
MW429.84 g/mol
LogP2.57
Rot. Bonds3

About N-[3-[(4R,4aS,7aS)-2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide

N-[3-[(4R,4aS,7aS)-2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide (PubChem CID 89451719) has the molecular formula C20H17ClFN5O3 and a molecular weight of 429.84 g/mol. Its IUPAC name is N-[3-[(4R,4aS,7aS)-2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4R,4aS,7aS)-2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
PubChem CID89451719
Molecular FormulaC20H17ClFN5O3
Molecular Weight429.84 g/mol
Exact Mass429.10
IUPAC NameN-[3-[(4R,4aS,7aS)-2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)N=C(N)O[C@@H]2COC[C@@H]21
InChIInChI=1S/C20H17ClFN5O3/c1-20(13-8-29-9-16(13)30-19(24)27-20)12-5-11(2-3-15(12)22)26-18(28)17-14(21)4-10(6-23)7-25-17/h2-5,7,13,16H,8-9H2,1H3,(H2,24,27)(H,26,28)/t13-,16+,20-/m0/s1
InChIKeyKJTAVTFFVFUWGB-OWZDWXTDSA-N
XLogP2.57
TPSA122.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.84
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(4R,4aS,7aS)-2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 71667731
N-[3-(2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl)-4-fluorophenyl]-5-(cyclopropylmethoxy)pyridine-2-carboxamide
CID 72663611
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 90401292
N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 123334123
N-[3-[(5R,6S)-3-amino-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 126572943
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 78322708
N-[3-[(1R,5S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 126755466
N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 123540419
N-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118440825
N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-chlorophenyl]-5-cyanopyridine-2-carboxamide
CID 123933124
N-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 162768806
N-[3-[(1R,5S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide
CID 163966927

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R,4aS,7aS)-2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[3-[(4R,4aS,7aS)-2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide (CID 89451719) is N-[3-[(4R,4aS,7aS)-2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4R,4aS,7aS)-2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4R,4aS,7aS)-2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)N=C(N)O[C@@H]2COC[C@@H]21.
What is the InChIKey of N-[3-[(4R,4aS,7aS)-2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide?
The InChIKey is KJTAVTFFVFUWGB-OWZDWXTDSA-N. The full InChI is InChI=1S/C20H17ClFN5O3/c1-20(13-8-29-9-16(13)30-19(24)27-20)12-5-11(2-3-15(12)22)26-18(28)17-14(21)4-10(6-23)7-25-17/h2-5,7,13,16H,8-9H2,1H3,(H2,24,27)(H,26,28)/t13-,16+,20-/m0/s1.
What are the key properties of N-[3-[(4R,4aS,7aS)-2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide?
N-[3-[(4R,4aS,7aS)-2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide has a molecular weight of 429.84 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R,4aS,7aS)-2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 89451719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).