(2S)-2-tert-butyl-4-(6-chloro-1H-indol-2-yl)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione

C33H32ClFN4O3 — CID 58286383

IUPAC(2S)-2-tert-butyl-4-(6-chloro-1H-indol-2-yl)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
SMILESCC(C)(C)[C@H](CC(=O)c1cc2ccc(Cl)cc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(-c2ccccc2F)cn1
InChIInChI=1S/C33H32ClFN4O3/c1-33(2,3)25(15-30(40)29-12-19-8-10-21(34)13-28(19)37-29)31(41)38-17-23-14-22(38)18-39(23)32(42)27-11-9-20(16-36-27)24-6-4-5-7-26(24)35/h4-13,16,22-23,25,37H,14-15,17-18H2,1-3H3/t22-,23-,25+/m0/s1
InChIKeyZPOYCDSUUMMRLA-SONWIMMPSA-N
MW587.10 g/mol
LogP6.38
Rot. Bonds6

About (2S)-2-tert-butyl-4-(6-chloro-1H-indol-2-yl)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione

(2S)-2-tert-butyl-4-(6-chloro-1H-indol-2-yl)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione (PubChem CID 58286383) has the molecular formula C33H32ClFN4O3 and a molecular weight of 587.10 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-(6-chloro-1H-indol-2-yl)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione.

Molecular Properties

Compound Name(2S)-2-tert-butyl-4-(6-chloro-1H-indol-2-yl)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
PubChem CID58286383
Molecular FormulaC33H32ClFN4O3
Molecular Weight587.10 g/mol
Exact Mass586.21
IUPAC Name(2S)-2-tert-butyl-4-(6-chloro-1H-indol-2-yl)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
SMILESCC(C)(C)[C@H](CC(=O)c1cc2ccc(Cl)cc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(-c2ccccc2F)cn1
InChIInChI=1S/C33H32ClFN4O3/c1-33(2,3)25(15-30(40)29-12-19-8-10-21(34)13-28(19)37-29)31(41)38-17-23-14-22(38)18-39(23)32(42)27-11-9-20(16-36-27)24-6-4-5-7-26(24)35/h4-13,16,22-23,25,37H,14-15,17-18H2,1-3H3/t22-,23-,25+/m0/s1
InChIKeyZPOYCDSUUMMRLA-SONWIMMPSA-N
XLogP6.38
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.10
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-tert-butyl-4-(6-chloro-1H-indol-2-yl)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione with MolForge

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Related Compounds

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Nalpha-{4-[4-(5-Chloro-2-Methylphenyl)piperazin-1-Yl]-2-Fluorobenzoyl}-N-Pyridin-4-Yl-D-Tryptophanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-(6-chloro-1H-indol-2-yl)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?
The IUPAC name of (2S)-2-tert-butyl-4-(6-chloro-1H-indol-2-yl)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione (CID 58286383) is (2S)-2-tert-butyl-4-(6-chloro-1H-indol-2-yl)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione.
What is the SMILES notation for (2S)-2-tert-butyl-4-(6-chloro-1H-indol-2-yl)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?
The canonical SMILES for (2S)-2-tert-butyl-4-(6-chloro-1H-indol-2-yl)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione is CC(C)(C)[C@H](CC(=O)c1cc2ccc(Cl)cc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(-c2ccccc2F)cn1.
What is the InChIKey of (2S)-2-tert-butyl-4-(6-chloro-1H-indol-2-yl)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?
The InChIKey is ZPOYCDSUUMMRLA-SONWIMMPSA-N. The full InChI is InChI=1S/C33H32ClFN4O3/c1-33(2,3)25(15-30(40)29-12-19-8-10-21(34)13-28(19)37-29)31(41)38-17-23-14-22(38)18-39(23)32(42)27-11-9-20(16-36-27)24-6-4-5-7-26(24)35/h4-13,16,22-23,25,37H,14-15,17-18H2,1-3H3/t22-,23-,25+/m0/s1.
What are the key properties of (2S)-2-tert-butyl-4-(6-chloro-1H-indol-2-yl)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?
(2S)-2-tert-butyl-4-(6-chloro-1H-indol-2-yl)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione has a molecular weight of 587.10 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-4-(6-chloro-1H-indol-2-yl)-1-[(1S,4S)-5-[5-(2-fluorophenyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione is sourced from PubChem (CID 58286383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).