4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide

C23H22ClFN4O4 — CID 11626988

IUPAC4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(=O)NCCF
InChIInChI=1S/C23H22ClFN4O4/c1-32-21-12-19-15(11-16(21)22(30)27-9-7-25)20(6-8-26-19)33-14-4-5-18(17(24)10-14)29-23(31)28-13-2-3-13/h4-6,8,10-13H,2-3,7,9H2,1H3,(H,27,30)(H2,28,29,31)
InChIKeyUNTWYNIMDREARP-UHFFFAOYSA-N
MW472.90 g/mol
LogP4.67
Rot. Bonds8

About 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide

4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide (PubChem CID 11626988) has the molecular formula C23H22ClFN4O4 and a molecular weight of 472.90 g/mol. Its IUPAC name is 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide
PubChem CID11626988
Molecular FormulaC23H22ClFN4O4
Molecular Weight472.90 g/mol
Exact Mass472.13
IUPAC Name4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(=O)NCCF
InChIInChI=1S/C23H22ClFN4O4/c1-32-21-12-19-15(11-16(21)22(30)27-9-7-25)20(6-8-26-19)33-14-4-5-18(17(24)10-14)29-23(31)28-13-2-3-13/h4-6,8,10-13H,2-3,7,9H2,1H3,(H,27,30)(H2,28,29,31)
InChIKeyUNTWYNIMDREARP-UHFFFAOYSA-N
XLogP4.67
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.90
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide (CID 11626988) is 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(=O)NCCF.
What is the InChIKey of 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide?
The InChIKey is UNTWYNIMDREARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O4/c1-32-21-12-19-15(11-16(21)22(30)27-9-7-25)20(6-8-26-19)33-14-4-5-18(17(24)10-14)29-23(31)28-13-2-3-13/h4-6,8,10-13H,2-3,7,9H2,1H3,(H,27,30)(H2,28,29,31).
What are the key properties of 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide has a molecular weight of 472.90 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 11626988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).