N-[(1S)-1-[4-[2-(diethylamino)ethoxy]-2-fluorophenyl]ethyl]-6-[3-[2-[(3-methoxy-2-methylbenzoyl)amino]propyl]piperidin-1-yl]pyridine-3-carboxamide

C37H50FN5O4 — CID 70906500

IUPACN-[(1S)-1-[4-[2-(diethylamino)ethoxy]-2-fluorophenyl]ethyl]-6-[3-[2-[(3-methoxy-2-methylbenzoyl)amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCCN(CC)CCOc1ccc([C@H](C)NC(=O)c2ccc(N3CCCC(CC(C)NC(=O)c4cccc(OC)c4C)C3)nc2)c(F)c1
InChIInChI=1S/C37H50FN5O4/c1-7-42(8-2)19-20-47-30-15-16-32(33(38)22-30)27(5)41-36(44)29-14-17-35(39-23-29)43-18-10-11-28(24-43)21-25(3)40-37(45)31-12-9-13-34(46-6)26(31)4/h9,12-17,22-23,25,27-28H,7-8,10-11,18-21,24H2,1-6H3,(H,40,45)(H,41,44)/t25?,27-,28?/m0/s1
InChIKeyXWAIYANGXPTYJN-QLADNINMSA-N
MW647.84 g/mol
LogP6.17
Rot. Bonds15

About N-[(1S)-1-[4-[2-(diethylamino)ethoxy]-2-fluorophenyl]ethyl]-6-[3-[2-[(3-methoxy-2-methylbenzoyl)amino]propyl]piperidin-1-yl]pyridine-3-carboxamide

N-[(1S)-1-[4-[2-(diethylamino)ethoxy]-2-fluorophenyl]ethyl]-6-[3-[2-[(3-methoxy-2-methylbenzoyl)amino]propyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 70906500) has the molecular formula C37H50FN5O4 and a molecular weight of 647.84 g/mol. Its IUPAC name is N-[(1S)-1-[4-[2-(diethylamino)ethoxy]-2-fluorophenyl]ethyl]-6-[3-[2-[(3-methoxy-2-methylbenzoyl)amino]propyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[2-(diethylamino)ethoxy]-2-fluorophenyl]ethyl]-6-[3-[2-[(3-methoxy-2-methylbenzoyl)amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
PubChem CID70906500
Molecular FormulaC37H50FN5O4
Molecular Weight647.84 g/mol
Exact Mass647.38
IUPAC NameN-[(1S)-1-[4-[2-(diethylamino)ethoxy]-2-fluorophenyl]ethyl]-6-[3-[2-[(3-methoxy-2-methylbenzoyl)amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESCCN(CC)CCOc1ccc([C@H](C)NC(=O)c2ccc(N3CCCC(CC(C)NC(=O)c4cccc(OC)c4C)C3)nc2)c(F)c1
InChIInChI=1S/C37H50FN5O4/c1-7-42(8-2)19-20-47-30-15-16-32(33(38)22-30)27(5)41-36(44)29-14-17-35(39-23-29)43-18-10-11-28(24-43)21-25(3)40-37(45)31-12-9-13-34(46-6)26(31)4/h9,12-17,22-23,25,27-28H,7-8,10-11,18-21,24H2,1-6H3,(H,40,45)(H,41,44)/t25?,27-,28?/m0/s1
InChIKeyXWAIYANGXPTYJN-QLADNINMSA-N
XLogP6.17
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.84
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-[4-[2-(diethylamino)ethoxy]-2-fluorophenyl]ethyl]-6-[3-[2-[(3-methoxy-2-methylbenzoyl)amino]propyl]piperidin-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[2-(diethylamino)ethoxy]-2-fluorophenyl]ethyl]-6-[3-[2-[(3-methoxy-2-methylbenzoyl)amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[2-(diethylamino)ethoxy]-2-fluorophenyl]ethyl]-6-[3-[2-[(3-methoxy-2-methylbenzoyl)amino]propyl]piperidin-1-yl]pyridine-3-carboxamide (CID 70906500) is N-[(1S)-1-[4-[2-(diethylamino)ethoxy]-2-fluorophenyl]ethyl]-6-[3-[2-[(3-methoxy-2-methylbenzoyl)amino]propyl]piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[2-(diethylamino)ethoxy]-2-fluorophenyl]ethyl]-6-[3-[2-[(3-methoxy-2-methylbenzoyl)amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[2-(diethylamino)ethoxy]-2-fluorophenyl]ethyl]-6-[3-[2-[(3-methoxy-2-methylbenzoyl)amino]propyl]piperidin-1-yl]pyridine-3-carboxamide is CCN(CC)CCOc1ccc([C@H](C)NC(=O)c2ccc(N3CCCC(CC(C)NC(=O)c4cccc(OC)c4C)C3)nc2)c(F)c1.
What is the InChIKey of N-[(1S)-1-[4-[2-(diethylamino)ethoxy]-2-fluorophenyl]ethyl]-6-[3-[2-[(3-methoxy-2-methylbenzoyl)amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is XWAIYANGXPTYJN-QLADNINMSA-N. The full InChI is InChI=1S/C37H50FN5O4/c1-7-42(8-2)19-20-47-30-15-16-32(33(38)22-30)27(5)41-36(44)29-14-17-35(39-23-29)43-18-10-11-28(24-43)21-25(3)40-37(45)31-12-9-13-34(46-6)26(31)4/h9,12-17,22-23,25,27-28H,7-8,10-11,18-21,24H2,1-6H3,(H,40,45)(H,41,44)/t25?,27-,28?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[2-(diethylamino)ethoxy]-2-fluorophenyl]ethyl]-6-[3-[2-[(3-methoxy-2-methylbenzoyl)amino]propyl]piperidin-1-yl]pyridine-3-carboxamide?
N-[(1S)-1-[4-[2-(diethylamino)ethoxy]-2-fluorophenyl]ethyl]-6-[3-[2-[(3-methoxy-2-methylbenzoyl)amino]propyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 647.84 g/mol, XLogP of 6.17, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[2-(diethylamino)ethoxy]-2-fluorophenyl]ethyl]-6-[3-[2-[(3-methoxy-2-methylbenzoyl)amino]propyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 70906500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).