N-[5-[(1S,3R)-3-(2-chlorophenoxy)cyclopentyl]-1H-pyrazol-3-yl]-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-fluorobenzamide

C39H36ClFN6O6 — CID 170612468

IUPACN-[5-[(1S,3R)-3-(2-chlorophenoxy)cyclopentyl]-1H-pyrazol-3-yl]-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-fluorobenzamide
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCC(c5ccc(C(=O)Nc6cc([C@H]7CC[C@@H](Oc8ccccc8Cl)C7)[nH]n6)c(F)c5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C39H36ClFN6O6/c40-29-3-1-2-4-33(29)53-25-8-5-23(17-25)31-20-34(45-44-31)42-36(49)27-9-6-22(18-30(27)41)21-13-15-46(16-14-21)24-7-10-26-28(19-24)39(52)47(38(26)51)32-11-12-35(48)43-37(32)50/h1-4,6-7,9-10,18-21,23,25,32H,5,8,11-17H2,(H,43,48,50)(H2,42,44,45,49)/t23-,25+,32?/m0/s1
InChIKeyCWBCTKGTOMTMOF-AYMNAGSWSA-N
MW739.20 g/mol
LogP5.95
Rot. Bonds8

About N-[5-[(1S,3R)-3-(2-chlorophenoxy)cyclopentyl]-1H-pyrazol-3-yl]-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-fluorobenzamide

N-[5-[(1S,3R)-3-(2-chlorophenoxy)cyclopentyl]-1H-pyrazol-3-yl]-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-fluorobenzamide (PubChem CID 170612468) has the molecular formula C39H36ClFN6O6 and a molecular weight of 739.20 g/mol. Its IUPAC name is N-[5-[(1S,3R)-3-(2-chlorophenoxy)cyclopentyl]-1H-pyrazol-3-yl]-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[(1S,3R)-3-(2-chlorophenoxy)cyclopentyl]-1H-pyrazol-3-yl]-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-fluorobenzamide
PubChem CID170612468
Molecular FormulaC39H36ClFN6O6
Molecular Weight739.20 g/mol
Exact Mass738.24
IUPAC NameN-[5-[(1S,3R)-3-(2-chlorophenoxy)cyclopentyl]-1H-pyrazol-3-yl]-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-fluorobenzamide
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCC(c5ccc(C(=O)Nc6cc([C@H]7CC[C@@H](Oc8ccccc8Cl)C7)[nH]n6)c(F)c5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C39H36ClFN6O6/c40-29-3-1-2-4-33(29)53-25-8-5-23(17-25)31-20-34(45-44-31)42-36(49)27-9-6-22(18-30(27)41)21-13-15-46(16-14-21)24-7-10-26-28(19-24)39(52)47(38(26)51)32-11-12-35(48)43-37(32)50/h1-4,6-7,9-10,18-21,23,25,32H,5,8,11-17H2,(H,43,48,50)(H2,42,44,45,49)/t23-,25+,32?/m0/s1
InChIKeyCWBCTKGTOMTMOF-AYMNAGSWSA-N
XLogP5.95
TPSA153.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.20
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[5-[(1S,3R)-3-(2-chlorophenoxy)cyclopentyl]-1H-pyrazol-3-yl]-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S,3R)-3-(2-chlorophenoxy)cyclopentyl]-1H-pyrazol-3-yl]-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-fluorobenzamide?
The IUPAC name of N-[5-[(1S,3R)-3-(2-chlorophenoxy)cyclopentyl]-1H-pyrazol-3-yl]-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-fluorobenzamide (CID 170612468) is N-[5-[(1S,3R)-3-(2-chlorophenoxy)cyclopentyl]-1H-pyrazol-3-yl]-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[5-[(1S,3R)-3-(2-chlorophenoxy)cyclopentyl]-1H-pyrazol-3-yl]-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-fluorobenzamide?
The canonical SMILES for N-[5-[(1S,3R)-3-(2-chlorophenoxy)cyclopentyl]-1H-pyrazol-3-yl]-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-fluorobenzamide is O=C1CCC(N2C(=O)c3ccc(N4CCC(c5ccc(C(=O)Nc6cc([C@H]7CC[C@@H](Oc8ccccc8Cl)C7)[nH]n6)c(F)c5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of N-[5-[(1S,3R)-3-(2-chlorophenoxy)cyclopentyl]-1H-pyrazol-3-yl]-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-fluorobenzamide?
The InChIKey is CWBCTKGTOMTMOF-AYMNAGSWSA-N. The full InChI is InChI=1S/C39H36ClFN6O6/c40-29-3-1-2-4-33(29)53-25-8-5-23(17-25)31-20-34(45-44-31)42-36(49)27-9-6-22(18-30(27)41)21-13-15-46(16-14-21)24-7-10-26-28(19-24)39(52)47(38(26)51)32-11-12-35(48)43-37(32)50/h1-4,6-7,9-10,18-21,23,25,32H,5,8,11-17H2,(H,43,48,50)(H2,42,44,45,49)/t23-,25+,32?/m0/s1.
What are the key properties of N-[5-[(1S,3R)-3-(2-chlorophenoxy)cyclopentyl]-1H-pyrazol-3-yl]-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-fluorobenzamide?
N-[5-[(1S,3R)-3-(2-chlorophenoxy)cyclopentyl]-1H-pyrazol-3-yl]-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-fluorobenzamide has a molecular weight of 739.20 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1S,3R)-3-(2-chlorophenoxy)cyclopentyl]-1H-pyrazol-3-yl]-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2-fluorobenzamide is sourced from PubChem (CID 170612468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).