N-[3-[(1S,4R,5S)-4-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide;N-[3-[(1S,4R,5S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide

C51H71ClFN9O3 — CID 91462007

IUPACN-[3-[(1S,4R,5S)-4-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide;N-[3-[(1S,4R,5S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1.CC(=O)Nc1cccc([C@]23CC[C@@H](NCCCN4CCN(C)CC4)[C@H]2C3)c1
InChIInChI=1S/C29H37ClFN5O2.C22H34N4O/c1-20(37)32-22-6-3-5-21(17-22)29-10-9-27(24(29)19-29)36(12-4-11-35-15-13-34(2)14-16-35)28(38)33-23-7-8-26(31)25(30)18-23;1-17(27)24-19-6-3-5-18(15-19)22-8-7-21(20(22)16-22)23-9-4-10-26-13-11-25(2)12-14-26/h3,5-8,17-18,24,27H,4,9-16,19H2,1-2H3,(H,32,37)(H,33,38);3,5-6,15,20-21,23H,4,7-14,16H2,1-2H3,(H,24,27)/t24-,27-,29-;20-,21-,22-/m11/s1
InChIKeySPQHFOLESJKGEG-JUQHVEGSSA-N
MW912.64 g/mol
LogP7.32
Rot. Bonds15

About N-[3-[(1S,4R,5S)-4-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide;N-[3-[(1S,4R,5S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide

N-[3-[(1S,4R,5S)-4-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide;N-[3-[(1S,4R,5S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide (PubChem CID 91462007) has the molecular formula C51H71ClFN9O3 and a molecular weight of 912.64 g/mol. Its IUPAC name is N-[3-[(1S,4R,5S)-4-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide;N-[3-[(1S,4R,5S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(1S,4R,5S)-4-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide;N-[3-[(1S,4R,5S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide
PubChem CID91462007
Molecular FormulaC51H71ClFN9O3
Molecular Weight912.64 g/mol
Exact Mass911.54
IUPAC NameN-[3-[(1S,4R,5S)-4-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide;N-[3-[(1S,4R,5S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1.CC(=O)Nc1cccc([C@]23CC[C@@H](NCCCN4CCN(C)CC4)[C@H]2C3)c1
InChIInChI=1S/C29H37ClFN5O2.C22H34N4O/c1-20(37)32-22-6-3-5-21(17-22)29-10-9-27(24(29)19-29)36(12-4-11-35-15-13-34(2)14-16-35)28(38)33-23-7-8-26(31)25(30)18-23;1-17(27)24-19-6-3-5-18(15-19)22-8-7-21(20(22)16-22)23-9-4-10-26-13-11-25(2)12-14-26/h3,5-8,17-18,24,27H,4,9-16,19H2,1-2H3,(H,32,37)(H,33,38);3,5-6,15,20-21,23H,4,7-14,16H2,1-2H3,(H,24,27)/t24-,27-,29-;20-,21-,22-/m11/s1
InChIKeySPQHFOLESJKGEG-JUQHVEGSSA-N
XLogP7.32
TPSA115.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.64
LogP ≤ 57.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[(1S,4R,5S)-4-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide;N-[3-[(1S,4R,5S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide 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

3-(3-chloro-4-fluorophenyl)-1-[(1S,2R,5S)-5-[3-(1-hydroxypropylamino)phenyl]-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
CID 142251235
3-(3-chloro-4-fluorophenyl)-1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea
CID 59681414
3-(3,4-difluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[3-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea
CID 59681067
N-[3-[(1S,4R)-4-[(3-chloro-4-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-1-bicyclo[4.1.0]heptanyl]phenyl]acetamide
CID 59681180
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea;1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea;1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-piperidin-1-ylbutyl)urea
CID 157317249
3-(3-amino-4-fluorophenyl)-1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 89246781
3-(3-chloro-4-fluorophenyl)-1-[(1R,2S,5R)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[4-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea;1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[2-[2-fluoroethyl(propan-2-yl)amino]ethyl]urea
CID 159623119
1-[5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
CID 10238925
3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
CID 11612847
3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[7-(methylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]urea
CID 11519652
CID 59681144
CID 59681144
2-[[(3R)-6-(3-acetamidophenyl)-3-bicyclo[4.1.0]heptanyl]methyl]-N-(3-chloro-4-fluorophenyl)-4-pyrrolidin-1-ylbutanamide
CID 142251103

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,4R,5S)-4-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide;N-[3-[(1S,4R,5S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide?
The IUPAC name of N-[3-[(1S,4R,5S)-4-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide;N-[3-[(1S,4R,5S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide (CID 91462007) is N-[3-[(1S,4R,5S)-4-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide;N-[3-[(1S,4R,5S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(1S,4R,5S)-4-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide;N-[3-[(1S,4R,5S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide?
The canonical SMILES for N-[3-[(1S,4R,5S)-4-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide;N-[3-[(1S,4R,5S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide is CC(=O)Nc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1.CC(=O)Nc1cccc([C@]23CC[C@@H](NCCCN4CCN(C)CC4)[C@H]2C3)c1.
What is the InChIKey of N-[3-[(1S,4R,5S)-4-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide;N-[3-[(1S,4R,5S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide?
The InChIKey is SPQHFOLESJKGEG-JUQHVEGSSA-N. The full InChI is InChI=1S/C29H37ClFN5O2.C22H34N4O/c1-20(37)32-22-6-3-5-21(17-22)29-10-9-27(24(29)19-29)36(12-4-11-35-15-13-34(2)14-16-35)28(38)33-23-7-8-26(31)25(30)18-23;1-17(27)24-19-6-3-5-18(15-19)22-8-7-21(20(22)16-22)23-9-4-10-26-13-11-25(2)12-14-26/h3,5-8,17-18,24,27H,4,9-16,19H2,1-2H3,(H,32,37)(H,33,38);3,5-6,15,20-21,23H,4,7-14,16H2,1-2H3,(H,24,27)/t24-,27-,29-;20-,21-,22-/m11/s1.
What are the key properties of N-[3-[(1S,4R,5S)-4-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide;N-[3-[(1S,4R,5S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide?
N-[3-[(1S,4R,5S)-4-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide;N-[3-[(1S,4R,5S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide has a molecular weight of 912.64 g/mol, XLogP of 7.32, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,4R,5S)-4-[(3-chloro-4-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide;N-[3-[(1S,4R,5S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]phenyl]acetamide is sourced from PubChem (CID 91462007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).