(3R,5S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N,N,3,5-tetramethylpiperazine-1-carboxamide

C23H31FN6O2 — CID 66677136

IUPAC(3R,5S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N,N,3,5-tetramethylpiperazine-1-carboxamide
SMILESCc1ccc(NC(=O)Nc2cccc(CN3[C@H](C)CN(C(=O)N(C)C)C[C@@H]3C)c2F)cn1
InChIInChI=1S/C23H31FN6O2/c1-15-9-10-19(11-25-15)26-22(31)27-20-8-6-7-18(21(20)24)14-30-16(2)12-29(13-17(30)3)23(32)28(4)5/h6-11,16-17H,12-14H2,1-5H3,(H2,26,27,31)/t16-,17+
InChIKeyBCOIRCZTIZXJAM-CALCHBBNSA-N
MW442.54 g/mol
LogP3.75
Rot. Bonds4

About (3R,5S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N,N,3,5-tetramethylpiperazine-1-carboxamide

(3R,5S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N,N,3,5-tetramethylpiperazine-1-carboxamide (PubChem CID 66677136) has the molecular formula C23H31FN6O2 and a molecular weight of 442.54 g/mol. Its IUPAC name is (3R,5S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N,N,3,5-tetramethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3R,5S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N,N,3,5-tetramethylpiperazine-1-carboxamide
PubChem CID66677136
Molecular FormulaC23H31FN6O2
Molecular Weight442.54 g/mol
Exact Mass442.25
IUPAC Name(3R,5S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N,N,3,5-tetramethylpiperazine-1-carboxamide
SMILESCc1ccc(NC(=O)Nc2cccc(CN3[C@H](C)CN(C(=O)N(C)C)C[C@@H]3C)c2F)cn1
InChIInChI=1S/C23H31FN6O2/c1-15-9-10-19(11-25-15)26-22(31)27-20-8-6-7-18(21(20)24)14-30-16(2)12-29(13-17(30)3)23(32)28(4)5/h6-11,16-17H,12-14H2,1-5H3,(H2,26,27,31)/t16-,17+
InChIKeyBCOIRCZTIZXJAM-CALCHBBNSA-N
XLogP3.75
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,5S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N,N,3,5-tetramethylpiperazine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 23725523
1-[3-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23642063
1-[2-fluoro-3-[[(3R)-3-methyl-4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68543335
benzyl (2S,6R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate
CID 90742958
1-[3-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23641795
1-[2-fluoro-3-[[(3R)-3-(methoxymethyl)-4-methylsulfonylpiperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68548611
methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate
CID 142687523
N-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide
CID 68549478
1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68550856
(2S)-2-ethoxycarbonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 68548929
1-[3-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 67334853
ethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate
CID 23641800

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N,N,3,5-tetramethylpiperazine-1-carboxamide?
The IUPAC name of (3R,5S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N,N,3,5-tetramethylpiperazine-1-carboxamide (CID 66677136) is (3R,5S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N,N,3,5-tetramethylpiperazine-1-carboxamide.
What is the SMILES notation for (3R,5S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N,N,3,5-tetramethylpiperazine-1-carboxamide?
The canonical SMILES for (3R,5S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N,N,3,5-tetramethylpiperazine-1-carboxamide is Cc1ccc(NC(=O)Nc2cccc(CN3[C@H](C)CN(C(=O)N(C)C)C[C@@H]3C)c2F)cn1.
What is the InChIKey of (3R,5S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N,N,3,5-tetramethylpiperazine-1-carboxamide?
The InChIKey is BCOIRCZTIZXJAM-CALCHBBNSA-N. The full InChI is InChI=1S/C23H31FN6O2/c1-15-9-10-19(11-25-15)26-22(31)27-20-8-6-7-18(21(20)24)14-30-16(2)12-29(13-17(30)3)23(32)28(4)5/h6-11,16-17H,12-14H2,1-5H3,(H2,26,27,31)/t16-,17+.
What are the key properties of (3R,5S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N,N,3,5-tetramethylpiperazine-1-carboxamide?
(3R,5S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N,N,3,5-tetramethylpiperazine-1-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N,N,3,5-tetramethylpiperazine-1-carboxamide is sourced from PubChem (CID 66677136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).