N-[3-[(3S,4aS,5R,7aS)-2-amino-3-cyano-3,5-dimethyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide

C23H22FN9O2 — CID 146414572

IUPACN-[3-[(3S,4aS,5R,7aS)-2-amino-3-cyano-3,5-dimethyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide
SMILESC[C@H]1OC[C@]2(c3cc(NC(=O)c4cnc(-n5cncn5)cn4)ccc3F)N=C(N)[C@](C)(C#N)C[C@H]12
InChIInChI=1S/C23H22FN9O2/c1-13-16-6-22(2,9-25)21(26)32-23(16,10-35-13)15-5-14(3-4-17(15)24)31-20(34)18-7-29-19(8-28-18)33-12-27-11-30-33/h3-5,7-8,11-13,16H,6,10H2,1-2H3,(H2,26,32)(H,31,34)/t13-,16-,22+,23-/m1/s1
InChIKeyGZWBRMVBMDVYCC-LQFOCNHFSA-N
MW475.49 g/mol
LogP1.97
Rot. Bonds4

About N-[3-[(3S,4aS,5R,7aS)-2-amino-3-cyano-3,5-dimethyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide

N-[3-[(3S,4aS,5R,7aS)-2-amino-3-cyano-3,5-dimethyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide (PubChem CID 146414572) has the molecular formula C23H22FN9O2 and a molecular weight of 475.49 g/mol. Its IUPAC name is N-[3-[(3S,4aS,5R,7aS)-2-amino-3-cyano-3,5-dimethyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3S,4aS,5R,7aS)-2-amino-3-cyano-3,5-dimethyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide
PubChem CID146414572
Molecular FormulaC23H22FN9O2
Molecular Weight475.49 g/mol
Exact Mass475.19
IUPAC NameN-[3-[(3S,4aS,5R,7aS)-2-amino-3-cyano-3,5-dimethyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide
SMILESC[C@H]1OC[C@]2(c3cc(NC(=O)c4cnc(-n5cncn5)cn4)ccc3F)N=C(N)[C@](C)(C#N)C[C@H]12
InChIInChI=1S/C23H22FN9O2/c1-13-16-6-22(2,9-25)21(26)32-23(16,10-35-13)15-5-14(3-4-17(15)24)31-20(34)18-7-29-19(8-28-18)33-12-27-11-30-33/h3-5,7-8,11-13,16H,6,10H2,1-2H3,(H2,26,32)(H,31,34)/t13-,16-,22+,23-/m1/s1
InChIKeyGZWBRMVBMDVYCC-LQFOCNHFSA-N
XLogP1.97
TPSA156.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-[(3S,4aS,5R,7aS)-2-amino-3-cyano-3,5-dimethyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(4aS,5S,7aS)-2-amino-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide;methanol
CID 161262190
N-[3-[(3S,4aR,5R,7aR)-2-amino-3-cyano-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 146414759
N-[3-[(3R,4aS,5R,7aS)-2-amino-3,5-dimethyl-3-methylsulfonyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 153454371
N-[3-[(3S,4aS,5S,7aS)-2-amino-3-ethynyl-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-chloropyrimidine-2-carboxamide
CID 162607925
(4aS,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(1,1-difluoroethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
CID 146414753
(4aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(2-fluoropropan-2-yl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
CID 142342137
N-[3-[(4aS)-2-amino-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 139364835
N-[3-[(4aS,7S,7aR)-3-amino-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 71468249
N-[3-[(5S)-6-amino-5-cyano-3,5-dimethyl-3,4-dihydro-2H-pyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 145279664
N-[3-[(4aS,5S,7aR)-2-amino-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 123826070
N-[3-(3-amino-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 78077777
N-[3-[(2S,5S)-6-amino-5-cyano-2-(difluoromethyl)-5-methyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 126733924

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,4aS,5R,7aS)-2-amino-3-cyano-3,5-dimethyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide?
The IUPAC name of N-[3-[(3S,4aS,5R,7aS)-2-amino-3-cyano-3,5-dimethyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide (CID 146414572) is N-[3-[(3S,4aS,5R,7aS)-2-amino-3-cyano-3,5-dimethyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(3S,4aS,5R,7aS)-2-amino-3-cyano-3,5-dimethyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(3S,4aS,5R,7aS)-2-amino-3-cyano-3,5-dimethyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide is C[C@H]1OC[C@]2(c3cc(NC(=O)c4cnc(-n5cncn5)cn4)ccc3F)N=C(N)[C@](C)(C#N)C[C@H]12.
What is the InChIKey of N-[3-[(3S,4aS,5R,7aS)-2-amino-3-cyano-3,5-dimethyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide?
The InChIKey is GZWBRMVBMDVYCC-LQFOCNHFSA-N. The full InChI is InChI=1S/C23H22FN9O2/c1-13-16-6-22(2,9-25)21(26)32-23(16,10-35-13)15-5-14(3-4-17(15)24)31-20(34)18-7-29-19(8-28-18)33-12-27-11-30-33/h3-5,7-8,11-13,16H,6,10H2,1-2H3,(H2,26,32)(H,31,34)/t13-,16-,22+,23-/m1/s1.
What are the key properties of N-[3-[(3S,4aS,5R,7aS)-2-amino-3-cyano-3,5-dimethyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide?
N-[3-[(3S,4aS,5R,7aS)-2-amino-3-cyano-3,5-dimethyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide has a molecular weight of 475.49 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,4aS,5R,7aS)-2-amino-3-cyano-3,5-dimethyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 146414572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).