3,3-dicyclopropyl-N-[2-fluoro-4-[2-[(2-methoxyacetyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]propanamide

C26H37FN4O4 — CID 170228680

IUPAC3,3-dicyclopropyl-N-[2-fluoro-4-[2-[(2-methoxyacetyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]propanamide
SMILESCOCC(=O)NC(Cc1ccc(NC(=O)CC(C2CC2)C2CC2)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C26H37FN4O4/c1-30-9-11-31(12-10-30)26(34)23(29-25(33)16-35-2)14-17-3-8-22(21(27)13-17)28-24(32)15-20(18-4-5-18)19-6-7-19/h3,8,13,18-20,23H,4-7,9-12,14-16H2,1-2H3,(H,28,32)(H,29,33)
InChIKeySTRNOLJZNNGIEW-UHFFFAOYSA-N
MW488.60 g/mol
LogP2.04
Rot. Bonds11

About 3,3-dicyclopropyl-N-[2-fluoro-4-[2-[(2-methoxyacetyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]propanamide

3,3-dicyclopropyl-N-[2-fluoro-4-[2-[(2-methoxyacetyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]propanamide (PubChem CID 170228680) has the molecular formula C26H37FN4O4 and a molecular weight of 488.60 g/mol. Its IUPAC name is 3,3-dicyclopropyl-N-[2-fluoro-4-[2-[(2-methoxyacetyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]propanamide.

Molecular Properties

Compound Name3,3-dicyclopropyl-N-[2-fluoro-4-[2-[(2-methoxyacetyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]propanamide
PubChem CID170228680
Molecular FormulaC26H37FN4O4
Molecular Weight488.60 g/mol
Exact Mass488.28
IUPAC Name3,3-dicyclopropyl-N-[2-fluoro-4-[2-[(2-methoxyacetyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]propanamide
SMILESCOCC(=O)NC(Cc1ccc(NC(=O)CC(C2CC2)C2CC2)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C26H37FN4O4/c1-30-9-11-31(12-10-30)26(34)23(29-25(33)16-35-2)14-17-3-8-22(21(27)13-17)28-24(32)15-20(18-4-5-18)19-6-7-19/h3,8,13,18-20,23H,4-7,9-12,14-16H2,1-2H3,(H,28,32)(H,29,33)
InChIKeySTRNOLJZNNGIEW-UHFFFAOYSA-N
XLogP2.04
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 154618515
tert-butyl N-[1-cycloheptyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamate
CID 155024937
(2R)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]propanamide
CID 154677434
tert-butyl N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate
CID 154618377
N-[3-[4-[[2-[[2,2-difluoro-2-(1-hydroxycyclopentyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 156707777
N-[2-[4-[2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 169160742
N-[2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 155056033
N-[3-[4-[[2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 155024684
N-[3-[4-[[2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 163801019
N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-4-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 164828774
N-[4-[2-[[(Z)-3-amino-2-aminosulfanylprop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-3-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-3-methylsulfanylpropanamide
CID 155055925
N-[4-[2-[[(Z)-3-amino-2-aminosulfanylprop-2-enoyl]amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluorophenyl]-3-[[2,2-difluoro-2-(5-methoxy-3-pyridinyl)acetyl]amino]-3-sulfanylpropanamide
CID 155056103

Frequently Asked Questions

What is the IUPAC name of 3,3-dicyclopropyl-N-[2-fluoro-4-[2-[(2-methoxyacetyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]propanamide?
The IUPAC name of 3,3-dicyclopropyl-N-[2-fluoro-4-[2-[(2-methoxyacetyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]propanamide (CID 170228680) is 3,3-dicyclopropyl-N-[2-fluoro-4-[2-[(2-methoxyacetyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]propanamide.
What is the SMILES notation for 3,3-dicyclopropyl-N-[2-fluoro-4-[2-[(2-methoxyacetyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]propanamide?
The canonical SMILES for 3,3-dicyclopropyl-N-[2-fluoro-4-[2-[(2-methoxyacetyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]propanamide is COCC(=O)NC(Cc1ccc(NC(=O)CC(C2CC2)C2CC2)c(F)c1)C(=O)N1CCN(C)CC1.
What is the InChIKey of 3,3-dicyclopropyl-N-[2-fluoro-4-[2-[(2-methoxyacetyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]propanamide?
The InChIKey is STRNOLJZNNGIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN4O4/c1-30-9-11-31(12-10-30)26(34)23(29-25(33)16-35-2)14-17-3-8-22(21(27)13-17)28-24(32)15-20(18-4-5-18)19-6-7-19/h3,8,13,18-20,23H,4-7,9-12,14-16H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of 3,3-dicyclopropyl-N-[2-fluoro-4-[2-[(2-methoxyacetyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]propanamide?
3,3-dicyclopropyl-N-[2-fluoro-4-[2-[(2-methoxyacetyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]propanamide has a molecular weight of 488.60 g/mol, XLogP of 2.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dicyclopropyl-N-[2-fluoro-4-[2-[(2-methoxyacetyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]propanamide is sourced from PubChem (CID 170228680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).