2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide

C24H24FN7O — CID 172533089

IUPAC2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCc1nnn(-c2ccc(C(=O)N(c3nccc4cccc(C)c34)[C@@H]3CCCNC3)c(F)c2)n1
InChIInChI=1S/C24H24FN7O/c1-15-5-3-6-17-10-12-27-23(22(15)17)31(19-7-4-11-26-14-19)24(33)20-9-8-18(13-21(20)25)32-29-16(2)28-30-32/h3,5-6,8-10,12-13,19,26H,4,7,11,14H2,1-2H3/t19-/m1/s1
InChIKeyVUQGDBONKHGKLM-LJQANCHMSA-N
MW445.50 g/mol
LogP3.37
Rot. Bonds4

About 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide

2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172533089) has the molecular formula C24H24FN7O and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID172533089
Molecular FormulaC24H24FN7O
Molecular Weight445.50 g/mol
Exact Mass445.20
IUPAC Name2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide
SMILESCc1nnn(-c2ccc(C(=O)N(c3nccc4cccc(C)c34)[C@@H]3CCCNC3)c(F)c2)n1
InChIInChI=1S/C24H24FN7O/c1-15-5-3-6-17-10-12-27-23(22(15)17)31(19-7-4-11-26-14-19)24(33)20-9-8-18(13-21(20)25)32-29-16(2)28-30-32/h3,5-6,8-10,12-13,19,26H,4,7,11,14H2,1-2H3/t19-/m1/s1
InChIKeyVUQGDBONKHGKLM-LJQANCHMSA-N
XLogP3.37
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533421
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533003
2-fluoro-4-(5-methoxytriazolo[4,5-b]pyridin-3-yl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532094
2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide
CID 172532539
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(3-methyl-1,2-oxazol-5-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532663
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide
CID 172532957
2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide
CID 172533332
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[[4-(3-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]-N-[(3R)-piperidin-3-yl]benzamide
CID 172532156
2-chloro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 172532499
2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzamide
CID 172533693
2-fluoro-4-[[4-[(3S)-3-hydroxypiperidin-1-yl]pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532229
N-(8-chloroisoquinolin-1-yl)-2-fluoro-4-iodo-N-[(3R)-piperidin-3-yl]benzamide
CID 172532980

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide (CID 172533089) is 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide is Cc1nnn(-c2ccc(C(=O)N(c3nccc4cccc(C)c34)[C@@H]3CCCNC3)c(F)c2)n1.
What is the InChIKey of 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is VUQGDBONKHGKLM-LJQANCHMSA-N. The full InChI is InChI=1S/C24H24FN7O/c1-15-5-3-6-17-10-12-27-23(22(15)17)31(19-7-4-11-26-14-19)24(33)20-9-8-18(13-21(20)25)32-29-16(2)28-30-32/h3,5-6,8-10,12-13,19,26H,4,7,11,14H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide?
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 445.50 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172533089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).