N-[1-(8-fluoroquinolin-5-yl)cyclopropyl]-2-methyl-5-[methyl-(1-propan-2-ylazetidin-3-yl)amino]benzamide

C27H31FN4O — CID 177269026

IUPACN-[1-(8-fluoroquinolin-5-yl)cyclopropyl]-2-methyl-5-[methyl-(1-propan-2-ylazetidin-3-yl)amino]benzamide
SMILESCc1ccc(N(C)C2CN(C(C)C)C2)cc1C(=O)NC1(c2ccc(F)c3ncccc23)CC1
InChIInChI=1S/C27H31FN4O/c1-17(2)32-15-20(16-32)31(4)19-8-7-18(3)22(14-19)26(33)30-27(11-12-27)23-9-10-24(28)25-21(23)6-5-13-29-25/h5-10,13-14,17,20H,11-12,15-16H2,1-4H3,(H,30,33)
InChIKeyOZPDRGCHOMXNMA-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.63
Rot. Bonds6

About N-[1-(8-fluoroquinolin-5-yl)cyclopropyl]-2-methyl-5-[methyl-(1-propan-2-ylazetidin-3-yl)amino]benzamide

N-[1-(8-fluoroquinolin-5-yl)cyclopropyl]-2-methyl-5-[methyl-(1-propan-2-ylazetidin-3-yl)amino]benzamide (PubChem CID 177269026) has the molecular formula C27H31FN4O and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[1-(8-fluoroquinolin-5-yl)cyclopropyl]-2-methyl-5-[methyl-(1-propan-2-ylazetidin-3-yl)amino]benzamide.

Molecular Properties

Compound NameN-[1-(8-fluoroquinolin-5-yl)cyclopropyl]-2-methyl-5-[methyl-(1-propan-2-ylazetidin-3-yl)amino]benzamide
PubChem CID177269026
Molecular FormulaC27H31FN4O
Molecular Weight446.57 g/mol
Exact Mass446.25
IUPAC NameN-[1-(8-fluoroquinolin-5-yl)cyclopropyl]-2-methyl-5-[methyl-(1-propan-2-ylazetidin-3-yl)amino]benzamide
SMILESCc1ccc(N(C)C2CN(C(C)C)C2)cc1C(=O)NC1(c2ccc(F)c3ncccc23)CC1
InChIInChI=1S/C27H31FN4O/c1-17(2)32-15-20(16-32)31(4)19-8-7-18(3)22(14-19)26(33)30-27(11-12-27)23-9-10-24(28)25-21(23)6-5-13-29-25/h5-10,13-14,17,20H,11-12,15-16H2,1-4H3,(H,30,33)
InChIKeyOZPDRGCHOMXNMA-UHFFFAOYSA-N
XLogP4.63
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(8-fluoroquinolin-5-yl)cyclopropyl]-2-methyl-5-[methyl-(1-methylazetidin-3-yl)amino]benzamide
CID 177269146
5-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[1-(8-fluoroquinolin-5-yl)cyclopropyl]-2-methylbenzamide
CID 177268881
5-[3-(dimethylamino)azetidin-1-yl]-N-[1-(5-fluoronaphthalen-1-yl)cyclopropyl]-2-methylbenzamide
CID 177268956
5-[3-(dimethylamino)azetidin-1-yl]-2-methyl-N-(1-quinolin-8-ylcyclopropyl)benzamide
CID 177268971
N-[1-(8-chloroquinolin-4-yl)cyclopropyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide
CID 177269052
2-methyl-N-(1-quinolin-4-ylcyclopropyl)-5-[3-(trifluoromethyl)azetidin-1-yl]benzamide
CID 177268952
5-[3-(dihydroxyamino)azetidin-1-yl]-2-methyl-N-(1-quinolin-4-ylcyclopropyl)benzamide
CID 177269144
N-[1-(4-chloronaphthalen-1-yl)cyclopropyl]-5-[3-(dimethylamino)azetidin-1-yl]-2-methylbenzamide
CID 177268795
5-[3-(dimethylamino)azetidin-1-yl]-2-methyl-N-[1-[4-(methylamino)naphthalen-1-yl]cyclopropyl]benzamide
CID 177269126
N-[1-(4-fluoronaphthalen-1-yl)cyclopropyl]-2-methyl-5-(piperidin-4-ylamino)benzamide
CID 177268874
N-[5-[2-deuterio-3-(dimethylamino)azetidin-1-yl]-2-methylphenyl]-1-(8-fluoroquinolin-5-yl)cyclopropane-1-carboxamide
CID 177269071
5-[3-(dimethylamino)azetidin-1-yl]-2-methyl-N-[1-(4-methylsulfonylnaphthalen-1-yl)cyclopropyl]benzamide
CID 177269122

Frequently Asked Questions

What is the IUPAC name of N-[1-(8-fluoroquinolin-5-yl)cyclopropyl]-2-methyl-5-[methyl-(1-propan-2-ylazetidin-3-yl)amino]benzamide?
The IUPAC name of N-[1-(8-fluoroquinolin-5-yl)cyclopropyl]-2-methyl-5-[methyl-(1-propan-2-ylazetidin-3-yl)amino]benzamide (CID 177269026) is N-[1-(8-fluoroquinolin-5-yl)cyclopropyl]-2-methyl-5-[methyl-(1-propan-2-ylazetidin-3-yl)amino]benzamide.
What is the SMILES notation for N-[1-(8-fluoroquinolin-5-yl)cyclopropyl]-2-methyl-5-[methyl-(1-propan-2-ylazetidin-3-yl)amino]benzamide?
The canonical SMILES for N-[1-(8-fluoroquinolin-5-yl)cyclopropyl]-2-methyl-5-[methyl-(1-propan-2-ylazetidin-3-yl)amino]benzamide is Cc1ccc(N(C)C2CN(C(C)C)C2)cc1C(=O)NC1(c2ccc(F)c3ncccc23)CC1.
What is the InChIKey of N-[1-(8-fluoroquinolin-5-yl)cyclopropyl]-2-methyl-5-[methyl-(1-propan-2-ylazetidin-3-yl)amino]benzamide?
The InChIKey is OZPDRGCHOMXNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O/c1-17(2)32-15-20(16-32)31(4)19-8-7-18(3)22(14-19)26(33)30-27(11-12-27)23-9-10-24(28)25-21(23)6-5-13-29-25/h5-10,13-14,17,20H,11-12,15-16H2,1-4H3,(H,30,33).
What are the key properties of N-[1-(8-fluoroquinolin-5-yl)cyclopropyl]-2-methyl-5-[methyl-(1-propan-2-ylazetidin-3-yl)amino]benzamide?
N-[1-(8-fluoroquinolin-5-yl)cyclopropyl]-2-methyl-5-[methyl-(1-propan-2-ylazetidin-3-yl)amino]benzamide has a molecular weight of 446.57 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(8-fluoroquinolin-5-yl)cyclopropyl]-2-methyl-5-[methyl-(1-propan-2-ylazetidin-3-yl)amino]benzamide is sourced from PubChem (CID 177269026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).