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

C26H36F3N5O5 — CID 156707777

IUPACN-[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
SMILESCCC(=O)NC(Cc1ccc(NC(=O)CNC(=O)C(F)(F)C2(O)CCCC2)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C26H36F3N5O5/c1-3-21(35)32-20(23(37)34-12-10-33(2)11-13-34)15-17-6-7-19(18(27)14-17)31-22(36)16-30-24(38)26(28,29)25(39)8-4-5-9-25/h6-7,14,20,39H,3-5,8-13,15-16H2,1-2H3,(H,30,38)(H,31,36)(H,32,35)
InChIKeyPBUBKLYJQCFZSD-UHFFFAOYSA-N
MW555.60 g/mol
LogP1.03
Rot. Bonds10

About 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

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 (PubChem CID 156707777) has the molecular formula C26H36F3N5O5 and a molecular weight of 555.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID156707777
Molecular FormulaC26H36F3N5O5
Molecular Weight555.60 g/mol
Exact Mass555.27
IUPAC NameN-[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
SMILESCCC(=O)NC(Cc1ccc(NC(=O)CNC(=O)C(F)(F)C2(O)CCCC2)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C26H36F3N5O5/c1-3-21(35)32-20(23(37)34-12-10-33(2)11-13-34)15-17-6-7-19(18(27)14-17)31-22(36)16-30-24(38)26(28,29)25(39)8-4-5-9-25/h6-7,14,20,39H,3-5,8-13,15-16H2,1-2H3,(H,30,38)(H,31,36)(H,32,35)
InChIKeyPBUBKLYJQCFZSD-UHFFFAOYSA-N
XLogP1.03
TPSA131.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(2R)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]propanamide
CID 154677434
N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 154618515
N-[3-[4-[[2-cyclohexyl-2-[[2,2-difluoro-2-(6-oxo-1H-pyridin-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 155024996
N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-oxo-1H-pyridin-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 154618191
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
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
N-[2-[4-[2-(2-cyclopropylpropanoylamino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 169160742
3,3-dicyclopropyl-N-[2-fluoro-4-[2-[(2-methoxyacetyl)amino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]propanamide
CID 170228680
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-[2-[4-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxo-2-(propanoylamino)propyl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 156707740

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)NC(Cc1ccc(NC(=O)CNC(=O)C(F)(F)C2(O)CCCC2)c(F)c1)C(=O)N1CCN(C)CC1.
What is the InChIKey of 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?
The InChIKey is PBUBKLYJQCFZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N5O5/c1-3-21(35)32-20(23(37)34-12-10-33(2)11-13-34)15-17-6-7-19(18(27)14-17)31-22(36)16-30-24(38)26(28,29)25(39)8-4-5-9-25/h6-7,14,20,39H,3-5,8-13,15-16H2,1-2H3,(H,30,38)(H,31,36)(H,32,35).
What are the key properties of 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?
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 has a molecular weight of 555.60 g/mol, XLogP of 1.03, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156707777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).