2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide

C27H26FN5O2 — CID 172532957

IUPAC2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(Nc4ccc[nH]c4=O)cc3F)[C@@H]3CCCNC3)c12
InChIInChI=1S/C27H26FN5O2/c1-17-5-2-6-18-11-14-30-25(24(17)18)33(20-7-3-12-29-16-20)27(35)21-10-9-19(15-22(21)28)32-23-8-4-13-31-26(23)34/h2,4-6,8-11,13-15,20,29,32H,3,7,12,16H2,1H3,(H,31,34)/t20-/m1/s1
InChIKeyMWAODKZPNFOWLP-HXUWFJFHSA-N
MW471.54 g/mol
LogP4.51
Rot. Bonds5

About 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide

2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 172532957) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID172532957
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Name2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide
SMILESCc1cccc2ccnc(N(C(=O)c3ccc(Nc4ccc[nH]c4=O)cc3F)[C@@H]3CCCNC3)c12
InChIInChI=1S/C27H26FN5O2/c1-17-5-2-6-18-11-14-30-25(24(17)18)33(20-7-3-12-29-16-20)27(35)21-10-9-19(15-22(21)28)32-23-8-4-13-31-26(23)34/h2,4-6,8-11,13-15,20,29,32H,3,7,12,16H2,1H3,(H,31,34)/t20-/m1/s1
InChIKeyMWAODKZPNFOWLP-HXUWFJFHSA-N
XLogP4.51
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-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-fluoro-4-[[4-(3-methoxypropyl)pyrimidin-2-yl]amino]-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532262
2-fluoro-4-(hydroxymethyl)-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533421
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-N-[(3R)-piperidin-3-yl]-4-(pyrimidin-2-ylamino)benzamide
CID 172532846
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(5-methyltetrazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533089
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-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533003
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)-N-[(3R)-piperidin-3-yl]-4-[[4-(3-pyridin-3-ylmorpholin-4-yl)pyrimidin-2-yl]amino]benzamide
CID 172533281

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide (CID 172532957) is 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide is Cc1cccc2ccnc(N(C(=O)c3ccc(Nc4ccc[nH]c4=O)cc3F)[C@@H]3CCCNC3)c12.
What is the InChIKey of 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is MWAODKZPNFOWLP-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-17-5-2-6-18-11-14-30-25(24(17)18)33(20-7-3-12-29-16-20)27(35)21-10-9-19(15-22(21)28)32-23-8-4-13-31-26(23)34/h2,4-6,8-11,13-15,20,29,32H,3,7,12,16H2,1H3,(H,31,34)/t20-/m1/s1.
What are the key properties of 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide?
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 471.54 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(8-methylisoquinolin-1-yl)-4-[(2-oxo-1H-pyridin-3-yl)amino]-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 172532957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).