N-[(6S)-2-[(3S,4R)-3-acetamido-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide

C25H28F2N6O2S — CID 166493051

About N-[(6S)-2-[(3S,4R)-3-acetamido-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide

N-[(6S)-2-[(3S,4R)-3-acetamido-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 166493051) has the molecular formula C25H28F2N6O2S and a molecular weight of 514.60 g/mol. Its IUPAC name is N-[(6S)-2-[(3S,4R)-3-acetamido-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(6S)-2-[(3S,4R)-3-acetamido-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 166493051
• Molecular Formula: C25H28F2N6O2S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.20
• IUPAC Name: N-[(6S)-2-[(3S,4R)-3-acetamido-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: CC(=O)N[C@@H]1CN(c2ccc3c(n2)CC[C@H](NC(=O)c2sc4nc(C)ccc4c2N)C3)C[C@H]1C(F)F
• InChI: InChI=1S/C25H28F2N6O2S/c1-12-3-6-16-21(28)22(36-25(16)29-12)24(35)31-15-5-7-18-14(9-15)4-8-20(32-18)33-10-17(23(26)27)19(11-33)30-13(2)34/h3-4,6,8,15,17,19,23H,5,7,9-11,28H2,1-2H3,(H,30,34)(H,31,35)/t15-,17+,19+/m0/s1
• InChIKey: VNIOTXRRLNQWTE-KVSKMBFKSA-N
• XLogP: 3.08
• TPSA: 113.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-2-[(3S,4R)-3-acetamido-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of N-[(6S)-2-[(3S,4R)-3-acetamido-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 166493051) is N-[(6S)-2-[(3S,4R)-3-acetamido-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for N-[(6S)-2-[(3S,4R)-3-acetamido-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for N-[(6S)-2-[(3S,4R)-3-acetamido-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide is CC(=O)N[C@@H]1CN(c2ccc3c(n2)CC[C@H](NC(=O)c2sc4nc(C)ccc4c2N)C3)C[C@H]1C(F)F.

What is the InChIKey of N-[(6S)-2-[(3S,4R)-3-acetamido-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is VNIOTXRRLNQWTE-KVSKMBFKSA-N. The full InChI is InChI=1S/C25H28F2N6O2S/c1-12-3-6-16-21(28)22(36-25(16)29-12)24(35)31-15-5-7-18-14(9-15)4-8-20(32-18)33-10-17(23(26)27)19(11-33)30-13(2)34/h3-4,6,8,15,17,19,23H,5,7,9-11,28H2,1-2H3,(H,30,34)(H,31,35)/t15-,17+,19+/m0/s1.

What are the key properties of N-[(6S)-2-[(3S,4R)-3-acetamido-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide?

N-[(6S)-2-[(3S,4R)-3-acetamido-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 514.60 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-2-[(3S,4R)-3-acetamido-4-(difluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 166493051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).