[4-[2-[[[(2R)-6-amino-2-methyl-1,2-dihydropyridin-3-yl]amino]methyl]-7-methyl-1-benzofuran-5-yl]phenyl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone

C27H29FN4O2 — CID 163501599

IUPAC[4-[2-[[[(2R)-6-amino-2-methyl-1,2-dihydropyridin-3-yl]amino]methyl]-7-methyl-1-benzofuran-5-yl]phenyl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone
SMILESCc1cc(-c2ccc(C(=O)N3CC[C@@H](F)C3)cc2)cc2cc(CNC3=CC=C(N)N[C@@H]3C)oc12
InChIInChI=1S/C27H29FN4O2/c1-16-11-20(18-3-5-19(6-4-18)27(33)32-10-9-22(28)15-32)12-21-13-23(34-26(16)21)14-30-24-7-8-25(29)31-17(24)2/h3-8,11-13,17,22,30-31H,9-10,14-15,29H2,1-2H3/t17-,22-/m1/s1
InChIKeyCVFONHBGBNMJCF-VGOFRKELSA-N
MW460.55 g/mol
LogP4.36
Rot. Bonds5

About [4-[2-[[[(2R)-6-amino-2-methyl-1,2-dihydropyridin-3-yl]amino]methyl]-7-methyl-1-benzofuran-5-yl]phenyl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone

[4-[2-[[[(2R)-6-amino-2-methyl-1,2-dihydropyridin-3-yl]amino]methyl]-7-methyl-1-benzofuran-5-yl]phenyl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone (PubChem CID 163501599) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is [4-[2-[[[(2R)-6-amino-2-methyl-1,2-dihydropyridin-3-yl]amino]methyl]-7-methyl-1-benzofuran-5-yl]phenyl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[2-[[[(2R)-6-amino-2-methyl-1,2-dihydropyridin-3-yl]amino]methyl]-7-methyl-1-benzofuran-5-yl]phenyl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone
PubChem CID163501599
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name[4-[2-[[[(2R)-6-amino-2-methyl-1,2-dihydropyridin-3-yl]amino]methyl]-7-methyl-1-benzofuran-5-yl]phenyl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone
SMILESCc1cc(-c2ccc(C(=O)N3CC[C@@H](F)C3)cc2)cc2cc(CNC3=CC=C(N)N[C@@H]3C)oc12
InChIInChI=1S/C27H29FN4O2/c1-16-11-20(18-3-5-19(6-4-18)27(33)32-10-9-22(28)15-32)12-21-13-23(34-26(16)21)14-30-24-7-8-25(29)31-17(24)2/h3-8,11-13,17,22,30-31H,9-10,14-15,29H2,1-2H3/t17-,22-/m1/s1
InChIKeyCVFONHBGBNMJCF-VGOFRKELSA-N
XLogP4.36
TPSA83.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [4-[2-[[[(2R)-6-amino-2-methyl-1,2-dihydropyridin-3-yl]amino]methyl]-7-methyl-1-benzofuran-5-yl]phenyl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[[(2R)-6-amino-2-methyl-1,2-dihydropyridin-3-yl]amino]methyl]-7-methyl-1-benzofuran-5-yl]phenyl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone?
The IUPAC name of [4-[2-[[[(2R)-6-amino-2-methyl-1,2-dihydropyridin-3-yl]amino]methyl]-7-methyl-1-benzofuran-5-yl]phenyl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone (CID 163501599) is [4-[2-[[[(2R)-6-amino-2-methyl-1,2-dihydropyridin-3-yl]amino]methyl]-7-methyl-1-benzofuran-5-yl]phenyl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[2-[[[(2R)-6-amino-2-methyl-1,2-dihydropyridin-3-yl]amino]methyl]-7-methyl-1-benzofuran-5-yl]phenyl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[2-[[[(2R)-6-amino-2-methyl-1,2-dihydropyridin-3-yl]amino]methyl]-7-methyl-1-benzofuran-5-yl]phenyl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone is Cc1cc(-c2ccc(C(=O)N3CC[C@@H](F)C3)cc2)cc2cc(CNC3=CC=C(N)N[C@@H]3C)oc12.
What is the InChIKey of [4-[2-[[[(2R)-6-amino-2-methyl-1,2-dihydropyridin-3-yl]amino]methyl]-7-methyl-1-benzofuran-5-yl]phenyl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone?
The InChIKey is CVFONHBGBNMJCF-VGOFRKELSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-16-11-20(18-3-5-19(6-4-18)27(33)32-10-9-22(28)15-32)12-21-13-23(34-26(16)21)14-30-24-7-8-25(29)31-17(24)2/h3-8,11-13,17,22,30-31H,9-10,14-15,29H2,1-2H3/t17-,22-/m1/s1.
What are the key properties of [4-[2-[[[(2R)-6-amino-2-methyl-1,2-dihydropyridin-3-yl]amino]methyl]-7-methyl-1-benzofuran-5-yl]phenyl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone?
[4-[2-[[[(2R)-6-amino-2-methyl-1,2-dihydropyridin-3-yl]amino]methyl]-7-methyl-1-benzofuran-5-yl]phenyl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone has a molecular weight of 460.55 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[[(2R)-6-amino-2-methyl-1,2-dihydropyridin-3-yl]amino]methyl]-7-methyl-1-benzofuran-5-yl]phenyl]-[(3R)-3-fluoropyrrolidin-1-yl]methanone is sourced from PubChem (CID 163501599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).