2-[4-[1-[1-amino-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyrrol-1-yl]acetic acid

C30H42F2N6O4 — CID 162617930

About 2-[4-[1-[1-amino-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyrrol-1-yl]acetic acid

2-[4-[1-[1-amino-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyrrol-1-yl]acetic acid (PubChem CID 162617930) has the molecular formula C30H42F2N6O4 and a molecular weight of 588.70 g/mol. Its IUPAC name is 2-[4-[1-[1-amino-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyrrol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[1-amino-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyrrol-1-yl]acetic acid
• PubChem CID: 162617930
• Molecular Formula: C30H42F2N6O4
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.32
• IUPAC Name: 2-[4-[1-[1-amino-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyrrol-1-yl]acetic acid
• SMILES: CNC(=O)N1CCC(NC2CCOCC2)=C(C(C)(N)N2CCCc3cc(C4=CN(CC(=O)O)CC4)c(C(F)F)cc32)C1
• InChI: InChI=1S/C30H42F2N6O4/c1-30(33,24-17-37(29(41)34-2)11-6-25(24)35-21-7-12-42-13-8-21)38-9-3-4-19-14-22(23(28(31)32)15-26(19)38)20-5-10-36(16-20)18-27(39)40/h14-16,21,28,35H,3-13,17-18,33H2,1-2H3,(H,34,41)(H,39,40)
• InChIKey: JWIPDXTYTUZGBJ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 123.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[1-amino-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyrrol-1-yl]acetic acid?

The IUPAC name of 2-[4-[1-[1-amino-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyrrol-1-yl]acetic acid (CID 162617930) is 2-[4-[1-[1-amino-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyrrol-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[1-[1-amino-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyrrol-1-yl]acetic acid?

The canonical SMILES for 2-[4-[1-[1-amino-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyrrol-1-yl]acetic acid is CNC(=O)N1CCC(NC2CCOCC2)=C(C(C)(N)N2CCCc3cc(C4=CN(CC(=O)O)CC4)c(C(F)F)cc32)C1.

What is the InChIKey of 2-[4-[1-[1-amino-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyrrol-1-yl]acetic acid?

The InChIKey is JWIPDXTYTUZGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2N6O4/c1-30(33,24-17-37(29(41)34-2)11-6-25(24)35-21-7-12-42-13-8-21)38-9-3-4-19-14-22(23(28(31)32)15-26(19)38)20-5-10-36(16-20)18-27(39)40/h14-16,21,28,35H,3-13,17-18,33H2,1-2H3,(H,34,41)(H,39,40).

What are the key properties of 2-[4-[1-[1-amino-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyrrol-1-yl]acetic acid?

2-[4-[1-[1-amino-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyrrol-1-yl]acetic acid has a molecular weight of 588.70 g/mol, XLogP of 3.25, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[1-amino-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2,3-dihydropyrrol-1-yl]acetic acid is sourced from PubChem (CID 162617930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).