N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]azetidine-1-carboxamide

C31H31F2N5O2 — CID 140837084

IUPACN-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]azetidine-1-carboxamide
SMILESCOc1cc(F)cc(-c2cnc3ccc(-c4cccc(F)c4NC(=O)N4CCC4)cc3c2N2CCC(N)CC2)c1
InChIInChI=1S/C31H31F2N5O2/c1-40-23-15-20(14-21(32)17-23)26-18-35-28-7-6-19(16-25(28)30(26)37-12-8-22(34)9-13-37)24-4-2-5-27(33)29(24)36-31(39)38-10-3-11-38/h2,4-7,14-18,22H,3,8-13,34H2,1H3,(H,36,39)
InChIKeyVJFWIONKNGLTOY-UHFFFAOYSA-N
MW543.62 g/mol
LogP6.02
Rot. Bonds5

About N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]azetidine-1-carboxamide

N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]azetidine-1-carboxamide (PubChem CID 140837084) has the molecular formula C31H31F2N5O2 and a molecular weight of 543.62 g/mol. Its IUPAC name is N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]azetidine-1-carboxamide
PubChem CID140837084
Molecular FormulaC31H31F2N5O2
Molecular Weight543.62 g/mol
Exact Mass543.24
IUPAC NameN-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]azetidine-1-carboxamide
SMILESCOc1cc(F)cc(-c2cnc3ccc(-c4cccc(F)c4NC(=O)N4CCC4)cc3c2N2CCC(N)CC2)c1
InChIInChI=1S/C31H31F2N5O2/c1-40-23-15-20(14-21(32)17-23)26-18-35-28-7-6-19(16-25(28)30(26)37-12-8-22(34)9-13-37)24-4-2-5-27(33)29(24)36-31(39)38-10-3-11-38/h2,4-7,14-18,22H,3,8-13,34H2,1H3,(H,36,39)
InChIKeyVJFWIONKNGLTOY-UHFFFAOYSA-N
XLogP6.02
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]azetidine-1-carboxamide?
The IUPAC name of N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]azetidine-1-carboxamide (CID 140837084) is N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]azetidine-1-carboxamide.
What is the SMILES notation for N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]azetidine-1-carboxamide?
The canonical SMILES for N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]azetidine-1-carboxamide is COc1cc(F)cc(-c2cnc3ccc(-c4cccc(F)c4NC(=O)N4CCC4)cc3c2N2CCC(N)CC2)c1.
What is the InChIKey of N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]azetidine-1-carboxamide?
The InChIKey is VJFWIONKNGLTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O2/c1-40-23-15-20(14-21(32)17-23)26-18-35-28-7-6-19(16-25(28)30(26)37-12-8-22(34)9-13-37)24-4-2-5-27(33)29(24)36-31(39)38-10-3-11-38/h2,4-7,14-18,22H,3,8-13,34H2,1H3,(H,36,39).
What are the key properties of N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]azetidine-1-carboxamide?
N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]azetidine-1-carboxamide has a molecular weight of 543.62 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]azetidine-1-carboxamide is sourced from PubChem (CID 140837084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).