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

C33H34FN5O3 — CID 58286557

IUPAC(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione
SMILESCc1nc(-c2ccc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](CC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)nc2)ccc1F
InChIInChI=1S/C33H34FN5O3/c1-19-25(34)10-12-27(36-19)21-9-11-28(35-16-21)32(42)39-18-22-14-23(39)17-38(22)31(41)24(33(2,3)4)15-30(40)29-13-20-7-5-6-8-26(20)37-29/h5-13,16,22-24,37H,14-15,17-18H2,1-4H3/t22-,23-,24+/m0/s1
InChIKeyUCQPHIYADPQAKW-KMDXXIMOSA-N
MW567.67 g/mol
LogP5.43
Rot. Bonds6

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

(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione (PubChem CID 58286557) has the molecular formula C33H34FN5O3 and a molecular weight of 567.67 g/mol. Its IUPAC name is (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione
PubChem CID58286557
Molecular FormulaC33H34FN5O3
Molecular Weight567.67 g/mol
Exact Mass567.26
IUPAC Name(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione
SMILESCc1nc(-c2ccc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](CC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)nc2)ccc1F
InChIInChI=1S/C33H34FN5O3/c1-19-25(34)10-12-27(36-19)21-9-11-28(35-16-21)32(42)39-18-22-14-23(39)17-38(22)31(41)24(33(2,3)4)15-30(40)29-13-20-7-5-6-8-26(20)37-29/h5-13,16,22-24,37H,14-15,17-18H2,1-4H3/t22-,23-,24+/m0/s1
InChIKeyUCQPHIYADPQAKW-KMDXXIMOSA-N
XLogP5.43
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione?
The IUPAC name of (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione (CID 58286557) is (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione.
What is the SMILES notation for (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione?
The canonical SMILES for (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione is Cc1nc(-c2ccc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](CC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)nc2)ccc1F.
What is the InChIKey of (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione?
The InChIKey is UCQPHIYADPQAKW-KMDXXIMOSA-N. The full InChI is InChI=1S/C33H34FN5O3/c1-19-25(34)10-12-27(36-19)21-9-11-28(35-16-21)32(42)39-18-22-14-23(39)17-38(22)31(41)24(33(2,3)4)15-30(40)29-13-20-7-5-6-8-26(20)37-29/h5-13,16,22-24,37H,14-15,17-18H2,1-4H3/t22-,23-,24+/m0/s1.
What are the key properties of (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione?
(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione has a molecular weight of 567.67 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(5-fluoro-6-methyl-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione is sourced from PubChem (CID 58286557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).