(3S)-4-amino-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

C24H21F3N6O2S — CID 163383200

About (3S)-4-amino-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide

(3S)-4-amino-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (PubChem CID 163383200) has the molecular formula C24H21F3N6O2S and a molecular weight of 514.53 g/mol. Its IUPAC name is (3S)-4-amino-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: (3S)-4-amino-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
• PubChem CID: 163383200
• Molecular Formula: C24H21F3N6O2S
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.14
• IUPAC Name: (3S)-4-amino-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
• SMILES: C[C@@H]1OCc2c1c(N)nc1ccc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)Cc3cnc(N)s3)cc21
• InChI: InChI=1S/C24H21F3N6O2S/c1-12-20-18(11-35-12)17-6-13(2-5-19(17)32-21(20)28)22(34)33(10-16-8-31-23(29)36-16)9-15-4-3-14(7-30-15)24(25,26)27/h2-8,12H,9-11H2,1H3,(H2,28,32)(H2,29,31)/t12-/m0/s1
• InChIKey: CTMRGWHCSCFIOX-LBPRGKRZSA-N
• XLogP: 4.70
• TPSA: 120.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?

The IUPAC name of (3S)-4-amino-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide (CID 163383200) is (3S)-4-amino-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide.

What is the SMILES notation for (3S)-4-amino-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?

The canonical SMILES for (3S)-4-amino-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is C[C@@H]1OCc2c1c(N)nc1ccc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)Cc3cnc(N)s3)cc21.

What is the InChIKey of (3S)-4-amino-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?

The InChIKey is CTMRGWHCSCFIOX-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H21F3N6O2S/c1-12-20-18(11-35-12)17-6-13(2-5-19(17)32-21(20)28)22(34)33(10-16-8-31-23(29)36-16)9-15-4-3-14(7-30-15)24(25,26)27/h2-8,12H,9-11H2,1H3,(H2,28,32)(H2,29,31)/t12-/m0/s1.

What are the key properties of (3S)-4-amino-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide?

(3S)-4-amino-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide has a molecular weight of 514.53 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide is sourced from PubChem (CID 163383200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).