N-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide

C25H34FN7O3 — CID 68549478

IUPACN-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide
SMILESCC(=O)N(C)CCN(C(C)=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1
InChIInChI=1S/C25H34FN7O3/c1-18-8-9-22(16-27-18)28-25(36)29-23-7-5-6-21(24(23)26)17-31-11-13-32(14-12-31)33(20(3)35)15-10-30(4)19(2)34/h5-9,16H,10-15,17H2,1-4H3,(H2,28,29,36)
InChIKeyGCCHSCSWVALKIL-UHFFFAOYSA-N
MW499.59 g/mol
LogP2.53
Rot. Bonds8

About N-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide

N-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide (PubChem CID 68549478) has the molecular formula C25H34FN7O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide
PubChem CID68549478
Molecular FormulaC25H34FN7O3
Molecular Weight499.59 g/mol
Exact Mass499.27
IUPAC NameN-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide
SMILESCC(=O)N(C)CCN(C(C)=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1
InChIInChI=1S/C25H34FN7O3/c1-18-8-9-22(16-27-18)28-25(36)29-23-7-5-6-21(24(23)26)17-31-11-13-32(14-12-31)33(20(3)35)15-10-30(4)19(2)34/h5-9,16H,10-15,17H2,1-4H3,(H2,28,29,36)
InChIKeyGCCHSCSWVALKIL-UHFFFAOYSA-N
XLogP2.53
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23641795
1-[3-[(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66677192
1-[3-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 67334853
methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate
CID 142687523
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-(methoxymethyl)-4-methylsulfonylpiperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68548611
1-[2-fluoro-3-[[(3R)-3-methyl-4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68543335
(3R,5S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-N,N,3,5-tetramethylpiperazine-1-carboxamide
CID 66677136
4-[[2,5-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 68551238
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
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 N-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide?
The IUPAC name of N-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide (CID 68549478) is N-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide.
What is the SMILES notation for N-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide?
The canonical SMILES for N-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide is CC(=O)N(C)CCN(C(C)=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1.
What is the InChIKey of N-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide?
The InChIKey is GCCHSCSWVALKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN7O3/c1-18-8-9-22(16-27-18)28-25(36)29-23-7-5-6-21(24(23)26)17-31-11-13-32(14-12-31)33(20(3)35)15-10-30(4)19(2)34/h5-9,16H,10-15,17H2,1-4H3,(H2,28,29,36).
What are the key properties of N-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide?
N-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide has a molecular weight of 499.59 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[acetyl-[4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazin-1-yl]amino]ethyl]-N-methylacetamide is sourced from PubChem (CID 68549478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).