N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide

C36H38FN5O4 — CID 25132866

IUPACN-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESCCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccncc1
InChIInChI=1S/C36H38FN5O4/c1-3-6-31-36(46)42(32(34(44)38-2)23-25-9-12-26-7-4-5-8-28(26)21-25)20-19-41(31)35(45)30(22-24-10-13-29(37)14-11-24)40-33(43)27-15-17-39-18-16-27/h4-5,7-18,21,30-32H,3,6,19-20,22-23H2,1-2H3,(H,38,44)(H,40,43)/t30-,31+,32+/m1/s1
InChIKeyBKDGLTMSFYSIAO-RTOKGZNSSA-N
MW623.73 g/mol
LogP3.91
Rot. Bonds11

About N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide

N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide (PubChem CID 25132866) has the molecular formula C36H38FN5O4 and a molecular weight of 623.73 g/mol. Its IUPAC name is N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide
PubChem CID25132866
Molecular FormulaC36H38FN5O4
Molecular Weight623.73 g/mol
Exact Mass623.29
IUPAC NameN-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESCCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccncc1
InChIInChI=1S/C36H38FN5O4/c1-3-6-31-36(46)42(32(34(44)38-2)23-25-9-12-26-7-4-5-8-28(26)21-25)20-19-41(31)35(45)30(22-24-10-13-29(37)14-11-24)40-33(43)27-15-17-39-18-16-27/h4-5,7-18,21,30-32H,3,6,19-20,22-23H2,1-2H3,(H,38,44)(H,40,43)/t30-,31+,32+/m1/s1
InChIKeyBKDGLTMSFYSIAO-RTOKGZNSSA-N
XLogP3.91
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.73
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide (CID 25132866) is N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide is CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccncc1.
What is the InChIKey of N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide?
The InChIKey is BKDGLTMSFYSIAO-RTOKGZNSSA-N. The full InChI is InChI=1S/C36H38FN5O4/c1-3-6-31-36(46)42(32(34(44)38-2)23-25-9-12-26-7-4-5-8-28(26)21-25)20-19-41(31)35(45)30(22-24-10-13-29(37)14-11-24)40-33(43)27-15-17-39-18-16-27/h4-5,7-18,21,30-32H,3,6,19-20,22-23H2,1-2H3,(H,38,44)(H,40,43)/t30-,31+,32+/m1/s1.
What are the key properties of N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide?
N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide has a molecular weight of 623.73 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 25132866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).