4-[[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyridine-2-carbonyl]amino]butylcarbamic acid

C28H27ClFN5O3 — CID 126531196

IUPAC4-[[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyridine-2-carbonyl]amino]butylcarbamic acid
SMILESCC(Nc1c(Cl)cnc2ccc(-c3ccc(C(=O)NCCCCNC(=O)O)nc3)cc12)c1ccccc1F
InChIInChI=1S/C28H27ClFN5O3/c1-17(20-6-2-3-7-23(20)30)35-26-21-14-18(8-10-24(21)34-16-22(26)29)19-9-11-25(33-15-19)27(36)31-12-4-5-13-32-28(37)38/h2-3,6-11,14-17,32H,4-5,12-13H2,1H3,(H,31,36)(H,34,35)(H,37,38)
InChIKeyRVNBYCXCKPUDLE-UHFFFAOYSA-N
MW536.01 g/mol
LogP6.04
Rot. Bonds10

About 4-[[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyridine-2-carbonyl]amino]butylcarbamic acid

4-[[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyridine-2-carbonyl]amino]butylcarbamic acid (PubChem CID 126531196) has the molecular formula C28H27ClFN5O3 and a molecular weight of 536.01 g/mol. Its IUPAC name is 4-[[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyridine-2-carbonyl]amino]butylcarbamic acid.

Molecular Properties

Compound Name4-[[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyridine-2-carbonyl]amino]butylcarbamic acid
PubChem CID126531196
Molecular FormulaC28H27ClFN5O3
Molecular Weight536.01 g/mol
Exact Mass535.18
IUPAC Name4-[[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyridine-2-carbonyl]amino]butylcarbamic acid
SMILESCC(Nc1c(Cl)cnc2ccc(-c3ccc(C(=O)NCCCCNC(=O)O)nc3)cc12)c1ccccc1F
InChIInChI=1S/C28H27ClFN5O3/c1-17(20-6-2-3-7-23(20)30)35-26-21-14-18(8-10-24(21)34-16-22(26)29)19-9-11-25(33-15-19)27(36)31-12-4-5-13-32-28(37)38/h2-3,6-11,14-17,32H,4-5,12-13H2,1H3,(H,31,36)(H,34,35)(H,37,38)
InChIKeyRVNBYCXCKPUDLE-UHFFFAOYSA-N
XLogP6.04
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.01
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyridine-2-carbonyl]amino]butylcarbamic acid?
The IUPAC name of 4-[[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyridine-2-carbonyl]amino]butylcarbamic acid (CID 126531196) is 4-[[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyridine-2-carbonyl]amino]butylcarbamic acid.
What is the SMILES notation for 4-[[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyridine-2-carbonyl]amino]butylcarbamic acid?
The canonical SMILES for 4-[[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyridine-2-carbonyl]amino]butylcarbamic acid is CC(Nc1c(Cl)cnc2ccc(-c3ccc(C(=O)NCCCCNC(=O)O)nc3)cc12)c1ccccc1F.
What is the InChIKey of 4-[[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyridine-2-carbonyl]amino]butylcarbamic acid?
The InChIKey is RVNBYCXCKPUDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O3/c1-17(20-6-2-3-7-23(20)30)35-26-21-14-18(8-10-24(21)34-16-22(26)29)19-9-11-25(33-15-19)27(36)31-12-4-5-13-32-28(37)38/h2-3,6-11,14-17,32H,4-5,12-13H2,1H3,(H,31,36)(H,34,35)(H,37,38).
What are the key properties of 4-[[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyridine-2-carbonyl]amino]butylcarbamic acid?
4-[[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyridine-2-carbonyl]amino]butylcarbamic acid has a molecular weight of 536.01 g/mol, XLogP of 6.04, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyridine-2-carbonyl]amino]butylcarbamic acid is sourced from PubChem (CID 126531196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).