4-(2-amino-7-chloroquinolin-4-yl)-N-[1-(4-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide

C23H24ClFN6O2 — CID 21101666

IUPAC4-(2-amino-7-chloroquinolin-4-yl)-N-[1-(4-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
SMILESCC(NC(=O)N1CCN(c2cc(N)nc3cc(Cl)ccc23)CC1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H24ClFN6O2/c1-14(22(32)28-17-5-3-16(25)4-6-17)27-23(33)31-10-8-30(9-11-31)20-13-21(26)29-19-12-15(24)2-7-18(19)20/h2-7,12-14H,8-11H2,1H3,(H2,26,29)(H,27,33)(H,28,32)
InChIKeyRKLKCNQNBYTPLC-UHFFFAOYSA-N
MW470.94 g/mol
LogP3.47
Rot. Bonds4

About 4-(2-amino-7-chloroquinolin-4-yl)-N-[1-(4-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide

4-(2-amino-7-chloroquinolin-4-yl)-N-[1-(4-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide (PubChem CID 21101666) has the molecular formula C23H24ClFN6O2 and a molecular weight of 470.94 g/mol. Its IUPAC name is 4-(2-amino-7-chloroquinolin-4-yl)-N-[1-(4-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-amino-7-chloroquinolin-4-yl)-N-[1-(4-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
PubChem CID21101666
Molecular FormulaC23H24ClFN6O2
Molecular Weight470.94 g/mol
Exact Mass470.16
IUPAC Name4-(2-amino-7-chloroquinolin-4-yl)-N-[1-(4-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
SMILESCC(NC(=O)N1CCN(c2cc(N)nc3cc(Cl)ccc23)CC1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H24ClFN6O2/c1-14(22(32)28-17-5-3-16(25)4-6-17)27-23(33)31-10-8-30(9-11-31)20-13-21(26)29-19-12-15(24)2-7-18(19)20/h2-7,12-14H,8-11H2,1H3,(H2,26,29)(H,27,33)(H,28,32)
InChIKeyRKLKCNQNBYTPLC-UHFFFAOYSA-N
XLogP3.47
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-7-chloroquinolin-4-yl)-N-[1-(4-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-amino-7-chloroquinolin-4-yl)-N-[1-(4-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide (CID 21101666) is 4-(2-amino-7-chloroquinolin-4-yl)-N-[1-(4-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-amino-7-chloroquinolin-4-yl)-N-[1-(4-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-amino-7-chloroquinolin-4-yl)-N-[1-(4-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide is CC(NC(=O)N1CCN(c2cc(N)nc3cc(Cl)ccc23)CC1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 4-(2-amino-7-chloroquinolin-4-yl)-N-[1-(4-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide?
The InChIKey is RKLKCNQNBYTPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O2/c1-14(22(32)28-17-5-3-16(25)4-6-17)27-23(33)31-10-8-30(9-11-31)20-13-21(26)29-19-12-15(24)2-7-18(19)20/h2-7,12-14H,8-11H2,1H3,(H2,26,29)(H,27,33)(H,28,32).
What are the key properties of 4-(2-amino-7-chloroquinolin-4-yl)-N-[1-(4-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide?
4-(2-amino-7-chloroquinolin-4-yl)-N-[1-(4-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide has a molecular weight of 470.94 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-7-chloroquinolin-4-yl)-N-[1-(4-fluoroanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 21101666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).