2-[6-[[(1R)-4-[2,6-dimethyl-4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid

C28H30FN5O3 — CID 142410853

About 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid

2-[6-[[(1R)-4-[2,6-dimethyl-4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid (PubChem CID 142410853) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
• PubChem CID: 142410853
• Molecular Formula: C28H30FN5O3
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.23
• IUPAC Name: 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
• SMILES: CN/N=C(\N)c1cc(C)c(-c2ccc(F)c3c2CC[C@H]3Nc2cc3c(cn2)C(CC(=O)O)CO3)c(C)c1
• InChI: InChI=1S/C28H30FN5O3/c1-14-8-16(28(30)34-31-3)9-15(2)26(14)18-4-6-21(29)27-19(18)5-7-22(27)33-24-11-23-20(12-32-24)17(13-37-23)10-25(35)36/h4,6,8-9,11-12,17,22,31H,5,7,10,13H2,1-3H3,(H2,30,34)(H,32,33)(H,35,36)/t17?,22-/m1/s1
• InChIKey: FBEVUQCRMWPBGD-IVAFLUGOSA-N
• XLogP: 4.39
• TPSA: 121.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?

The IUPAC name of 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid (CID 142410853) is 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid is CN/N=C(\N)c1cc(C)c(-c2ccc(F)c3c2CC[C@H]3Nc2cc3c(cn2)C(CC(=O)O)CO3)c(C)c1.

What is the InChIKey of 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?

The InChIKey is FBEVUQCRMWPBGD-IVAFLUGOSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-14-8-16(28(30)34-31-3)9-15(2)26(14)18-4-6-21(29)27-19(18)5-7-22(27)33-24-11-23-20(12-32-24)17(13-37-23)10-25(35)36/h4,6,8-9,11-12,17,22,31H,5,7,10,13H2,1-3H3,(H2,30,34)(H,32,33)(H,35,36)/t17?,22-/m1/s1.

What are the key properties of 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?

2-[6-[[(1R)-4-[2,6-dimethyl-4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid has a molecular weight of 503.58 g/mol, XLogP of 4.39, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1R)-4-[2,6-dimethyl-4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid is sourced from PubChem (CID 142410853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).