2-[3-amino-2-[2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-3-fluorobenzamide

C28H27FN6O2 — CID 161025500

IUPAC2-[3-amino-2-[2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-3-fluorobenzamide
SMILESNC(=O)c1cccc(F)c1-c1ccc2cc(N)c(C(=O)Cc3cnccc3N3CCC[C@H](N)C3)nc2c1
InChIInChI=1S/C28H27FN6O2/c29-21-5-1-4-20(28(32)37)26(21)17-7-6-16-11-22(31)27(34-23(16)12-17)25(36)13-18-14-33-9-8-24(18)35-10-2-3-19(30)15-35/h1,4-9,11-12,14,19H,2-3,10,13,15,30-31H2,(H2,32,37)/t19-/m0/s1
InChIKeyTYXORYNGSMPVBJ-IBGZPJMESA-N
MW498.56 g/mol
LogP3.47
Rot. Bonds6

About 2-[3-amino-2-[2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-3-fluorobenzamide

2-[3-amino-2-[2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-3-fluorobenzamide (PubChem CID 161025500) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 2-[3-amino-2-[2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-3-fluorobenzamide.

Molecular Properties

Compound Name2-[3-amino-2-[2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-3-fluorobenzamide
PubChem CID161025500
Molecular FormulaC28H27FN6O2
Molecular Weight498.56 g/mol
Exact Mass498.22
IUPAC Name2-[3-amino-2-[2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-3-fluorobenzamide
SMILESNC(=O)c1cccc(F)c1-c1ccc2cc(N)c(C(=O)Cc3cnccc3N3CCC[C@H](N)C3)nc2c1
InChIInChI=1S/C28H27FN6O2/c29-21-5-1-4-20(28(32)37)26(21)17-7-6-16-11-22(31)27(34-23(16)12-17)25(36)13-18-14-33-9-8-24(18)35-10-2-3-19(30)15-35/h1,4-9,11-12,14,19H,2-3,10,13,15,30-31H2,(H2,32,37)/t19-/m0/s1
InChIKeyTYXORYNGSMPVBJ-IBGZPJMESA-N
XLogP3.47
TPSA141.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-2-[2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-3-fluorobenzamide?
The IUPAC name of 2-[3-amino-2-[2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-3-fluorobenzamide (CID 161025500) is 2-[3-amino-2-[2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-3-fluorobenzamide.
What is the SMILES notation for 2-[3-amino-2-[2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-3-fluorobenzamide?
The canonical SMILES for 2-[3-amino-2-[2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-3-fluorobenzamide is NC(=O)c1cccc(F)c1-c1ccc2cc(N)c(C(=O)Cc3cnccc3N3CCC[C@H](N)C3)nc2c1.
What is the InChIKey of 2-[3-amino-2-[2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-3-fluorobenzamide?
The InChIKey is TYXORYNGSMPVBJ-IBGZPJMESA-N. The full InChI is InChI=1S/C28H27FN6O2/c29-21-5-1-4-20(28(32)37)26(21)17-7-6-16-11-22(31)27(34-23(16)12-17)25(36)13-18-14-33-9-8-24(18)35-10-2-3-19(30)15-35/h1,4-9,11-12,14,19H,2-3,10,13,15,30-31H2,(H2,32,37)/t19-/m0/s1.
What are the key properties of 2-[3-amino-2-[2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-3-fluorobenzamide?
2-[3-amino-2-[2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-3-fluorobenzamide has a molecular weight of 498.56 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-2-[2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-3-fluorobenzamide is sourced from PubChem (CID 161025500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).